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

Systemtic Name: (4S)-4-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-[[(1S)-1-[[(1S)-2-[(2S)-2-[[(1S)-1-[[(1S,2R)-2-hydroxy-1-[[(1S)-2-hydroxy-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]propyl]carbamoyl]-3-methyl-butyl]carbamoyl]pyrrolidin-1-yl]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S)-2,6-diamino-1-oxohexyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[[(2S)-1-[[(2S,3R)-1-[[(2S)-1,3-dihydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1,3-dihydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-[[(1S)-1-[[(1S)-1-(4-hydroxybenzyl)-2-[(2S)-2-[[(1S)-1-[[(1S,2R)-2-hydroxy-1-[[(1S)-2-hydroxy-2-keto-1-methylol-ethyl]carbamoyl]propyl]carbamoyl]-3-methyl-butyl]carbamoyl]pyrrolidino]-2-keto-ethyl]carbamoyl]-3-methyl-butyl]amino]-5-keto-valeric acid Formula: C44H71N9O14 MolecularWeight: 950.08644

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)O)NC(=O)C1CCCN1C(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)N)O

InChI

InChI=1S/C44H71N9O14/c1-23(2)19-30(48-38(60)29(15-16-35(57)58)47-37(59)28(46)9-6-7-17-45)39(61)50-32(21-26-11-13-27(56)14-12-26)43(65)53-18-8-10-34(53)41(63)49-31(20-24(3)4)40(62)52-36(25(5)55)42(64)51-33(22-54)44(66)67/h11-14,23-25,28-34,36,54-56H,6-10,15-22,45-46H2,1-5H3,(H,47,59)(H,48,60)(H,49,63)(H,50,61)(H,51,64)(H,52,62)(H,57,58)(H,66,67)/t25-,28+,29+,30+,31+,32+,33+,34+,36+/m1/s1