(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-5-azanyl-1-[[(2S)-4-methyl-1-[[(2R)-1-[(2S)-2-[[(2S)-3-methyl-1-oxidanylidene-1-[[(2R)-1-oxidanylidene-3-phenyl-propan-2-yl]amino]butan-2-yl]carbamoyl]-2,3-dihydropyrrol-1-yl]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]-2-[[(2S)-2,4-bis(azanyl)-4-oxidanylidene-butanoyl]amino]pentanediamide hydrochloride

Systemtic Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-5-azanyl-1-[[(2S)-4-methyl-1-[[(2R)-1-[(2S)-2-[[(2S)-3-methyl-1-oxidanylidene-1-[[(2R)-1-oxidanylidene-3-phenyl-propan-2-yl]amino]butan-2-yl]carbamoyl]-2,3-dihydropyrrol-1-yl]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]-2-[[(2S)-2,4-bis(azanyl)-4-oxidanylidene-butanoyl]amino]pentanediamide hydrochloride Openeye Name: (2S)-N-[(1S)-2-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-1-[[(1R)-1-benzyl-2-[(2S)-2-[[(1S)-1-[[(1R)-1-benzyl-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-2,3-dihydropyrrol-1-yl]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]butyl]carbamoyl]-2-methyl-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-2-[[(2S)-2,4-diamino-4-oxo-butanoyl]amino]pentanediamide hydrochloride CAS Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-4-methyl-1-[[(2R)-1-[(2S)-2-[[[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]amino]-oxomethyl]-2,3-dihydropyrrol-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2,4-diamino-1,4-dioxobutyl]amino]pentanediamide hydrochloride IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-4-methyl-1-[[(2R)-1-[(2S)-2-[[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]carbamoyl]-2,3-dihydropyrrol-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanediamide hydrochloride Traditional Name: (2S)-N-[(1S)-2-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-1-[[(1R)-1-benzyl-2-[(2S)-2-[[(1S)-1-[[(1R)-1-benzyl-2-keto-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-2-pyrrolin-1-yl]-2-keto-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]butyl]carbamoyl]-2-methyl-propyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]-2-[[(2S)-2,4-diamino-4-keto-butanoyl]amino]glutaramide hydrochloride Formula: C62H88ClN13O13 MolecularWeight: 1258.89442

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)N2C=CCC2C(=O)NC(C(C)C)C(=O)NC(CC3=CC=CC=C3)C=O)NC(=O)C(CCCN)NC(=O)C(C(C)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)N.Cl

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N2C=CC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC3=CC=CC=C3)C=O)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)N.Cl

InChI

InChI=1S/C62H87N13O13.ClH/c1-35(2)29-46(57(83)72-48(32-39-17-11-8-12-18-39)62(88)75-28-14-20-49(75)59(85)74-52(36(3)4)60(86)67-41(34-76)30-38-15-9-7-10-16-38)70-55(81)44(19-13-27-63)69-61(87)53(37(5)6)73-58(84)47(31-40-21-23-42(77)24-22-40)71-56(82)45(25-26-50(65)78)68-54(80)43(64)33-51(66)79;/h7-12,14-18,21-24,28,34-37,41,43-49,52-53,77H,13,19-20,25-27,29-33,63-64H2,1-6H3,(H2,65,78)(H2,66,79)(H,67,86)(H,68,80)(H,69,87)(H,70,81)(H,71,82)(H,72,83)(H,73,84)(H,74,85);1H/t41-,43+,44+,45+,46+,47+,48-,49+,52+,53+