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2-[4-[2-[[2-[[(2S)-1-[[2-[[(2S)-6-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-4-sulfanyl-butan-2-yl]amino]-1-oxidanylidene-4-sulfanyl-butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]-7,10-bis(2-oxidanidyl

Systemtic Name:	2-[4-[2-[[2-[[(2S)-1-[[2-[[(2S)-6-azanyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-4-sulfanyl-butan-2-yl]amino]-1-oxidanylidene-4-sulfanyl-butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]-7,10-bis(2-oxidanidyl
Openeye Name:	2-[4-[2-[[2-[[(1S)-2-[[2-[[(1S)-5-amino-1-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-carbamoyl-3-methyl-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-sulfanyl-propyl]carbamoyl]-3-sulfanyl-propyl]carbamoyl]pentyl]amino]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]-7,10-bis(2-oxido-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate; indium-111(3+)
CAS Name:	2-[4-[2-[[2-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-mercapto-1-oxobutan-2-yl]amino]-4-mercapto-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate; indium-111(3+)
IUPAC Name:	2-[4-[2-[[2-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate; indium-111(3+)
Traditional Name:	2-[4-[2-[[2-[[(1S)-2-[[2-[[(1S)-5-amino-1-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-carbamoyl-3-methyl-butyl]amino]-2-keto-1-methylol-ethyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoyl]-3-mercapto-propyl]carbamoyl]-3-mercapto-propyl]carbamoyl]pentyl]amino]-2-keto-ethyl]amino]-2-keto-1-methylol-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]-7,10-bis(2-keto-2-oxido-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate; indium-111(3+)
Formula:	C₅₅H₈₈InN₁₅O₁₉S₂
MolecularWeight:	1438.411431

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)N)NC(=O)C(CO)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCS)NC(=O)C(CCS)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)CN2CCN(CCN(CCN(CC2)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[In+3]

Isomeric SMILES

CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CCS)NC(=O)[C@H](CCS)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CN2CCN(CCN(CCN(CC2)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[111In+3]

InChI

InChI=1S/C55H91N15O19S2.In/c1-33(2)23-39(49(57)83)64-55(89)42(32-72)66-54(88)40(24-34-6-8-35(73)9-7-34)65-53(87)38(11-22-91)63-52(86)37(10-21-90)62-51(85)36(5-3-4-12-56)60-44(75)26-59-50(84)41(31-71)61-43(74)25-58-45(76)27-67-13-15-68(28-46(77)78)17-19-70(30-48(81)82)20-18-69(16-14-67)29-47(79)80;/h6-9,33,36-42,71-73,90-91H,3-5,10-32,56H2,1-2H3,(H2,57,83)(H,58,76)(H,59,84)(H,60,75)(H,61,74)(H,62,85)(H,63,86)(H,64,89)(H,65,87)(H,66,88)(H,77,78)(H,79,80)(H,81,82);/q;+3/p-3/t36-,37-,38-,39-,40-,41-,42-;/m0./s1/i;1-4

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