(2R)-1-[[(10S,13R,16S,19S,22R)-16-(4-azanylbutyl)-19-(2-azanyl-2-oxidanylidene-ethyl)-10-[(2S)-butan-2-yl]-8,11,14,17,20-pentakis(oxidanylidene)-13-(phenylmethyl)-24,25-dithia-9,12,15,18,21-pentazaspiro[5.19]pentacosan-22-yl]carbonyl]-N-[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]pyrrolidine-2-carboxamide

Systemtic Name: (2R)-1-[[(10S,13R,16S,19S,22R)-16-(4-azanylbutyl)-19-(2-azanyl-2-oxidanylidene-ethyl)-10-[(2S)-butan-2-yl]-8,11,14,17,20-pentakis(oxidanylidene)-13-(phenylmethyl)-24,25-dithia-9,12,15,18,21-pentazaspiro[5.19]pentacosan-22-yl]carbonyl]-N-[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]pyrrolidine-2-carboxamide Openeye Name: (2R)-1-[(10S,13R,16S,19S,22R)-16-(4-aminobutyl)-19-(2-amino-2-oxo-ethyl)-13-benzyl-10-[(1S)-1-methylpropyl]-8,11,14,17,20-pentaoxo-24,25-dithia-9,12,15,18,21-pentazaspiro[5.19]pentacosane-22-carbonyl]-N-[(1S)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-4-guanidino-butyl]pyrrolidine-2-carboxamide CAS Name: (2R)-1-[[(10S,13R,16S,19S,22R)-16-(4-aminobutyl)-19-(2-amino-2-oxoethyl)-10-[(2S)-butan-2-yl]-8,11,14,17,20-pentaoxo-13-(phenylmethyl)-24,25-dithia-9,12,15,18,21-pentazaspiro[5.19]pentacosan-22-yl]-oxomethyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-pyrrolidinecarboxamide IUPAC Name: (2R)-1-[(10S,13R,16S,19S,22R)-16-(4-aminobutyl)-19-(2-amino-2-oxoethyl)-13-benzyl-10-[(2S)-butan-2-yl]-8,11,14,17,20-pentaoxo-24,25-dithia-9,12,15,18,21-pentazaspiro[5.19]pentacosane-22-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide Traditional Name: (2R)-1-[(10S,13R,16S,19S,22R)-16-(4-aminobutyl)-19-(2-amino-2-keto-ethyl)-13-benzyl-8,11,14,17,20-pentaketo-10-[(1S)-1-methylpropyl]-24,25-dithia-9,12,15,18,21-pentazaspiro[5.19]pentacosane-22-carbonyl]-N-[(1S)-1-[(2-amino-2-keto-ethyl)carbamoyl]-4-guanidino-butyl]pyrrolidine-2-carboxamide Formula: C49H78N14O10S2 MolecularWeight: 1087.36142

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSC2(CCCCC2)CC(=O)N1)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCCCN)CC4=CC=CC=C4

Isomeric SMILES

CC[C@H](C)[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC2(CCCCC2)CC(=O)N1)C(=O)N3CCC[C@@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCCCN)CC4=CC=CC=C4

InChI

InChI=1S/C49H78N14O10S2/c1-3-29(2)40-46(72)60-33(24-30-14-6-4-7-15-30)43(69)57-32(16-8-11-21-50)42(68)59-34(25-37(51)64)44(70)61-35(28-74-75-49(26-39(66)62-40)19-9-5-10-20-49)47(73)63-23-13-18-36(63)45(71)58-31(17-12-22-55-48(53)54)41(67)56-27-38(52)65/h4,6-7,14-15,29,31-36,40H,3,5,8-13,16-28,50H2,1-2H3,(H2,51,64)(H2,52,65)(H,56,67)(H,57,69)(H,58,71)(H,59,68)(H,60,72)(H,61,70)(H,62,66)(H4,53,54,55)/t29-,31-,32-,33+,34-,35-,36+,40-/m0/s1