(4S)-5-[[(2S)-6-azanyl-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-5-[[(2S)-6-azanyl-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-5-[[(1S)-5-amino-1-[[(1S,2S)-1-[[(1S,2S)-1-[[(1S)-2-[[(1S)-1-carboxy-2-methyl-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-2-methyl-butyl]carbamoyl]pentyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-5-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-5-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid Traditional Name: (4S)-5-[[(1S)-5-amino-1-[[(1S,2S)-1-[[(1S,2S)-1-[[(1S)-2-[[(1S)-1-carboxy-2-methyl-propyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-2-methyl-butyl]carbamoyl]pentyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-keto-valeric acid Formula: C49H83N11O14 MolecularWeight: 1050.24862

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CCCCN)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)N

InChI

InChI=1S/C49H83N11O14/c1-8-27(5)39(47(71)56-35(24-30-16-18-31(62)19-17-30)45(69)58-38(26(3)4)49(73)74)60-48(72)40(28(6)9-2)59-44(68)33(15-11-13-23-51)54-43(67)34(20-21-37(63)64)55-46(70)36(25-61)57-41(65)29(7)53-42(66)32(52)14-10-12-22-50/h16-19,26-29,32-36,38-40,61-62H,8-15,20-25,50-52H2,1-7H3,(H,53,66)(H,54,67)(H,55,70)(H,56,71)(H,57,65)(H,58,69)(H,59,68)(H,60,72)(H,63,64)(H,73,74)/t27-,28-,29-,32-,33-,34-,35-,36-,38-,39-,40-/m0/s1