(2S)-N-[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]-1-[[(10S,13S,16S,19S,22R)-19-(2-azanyl-2-oxidanylidene-ethyl)-16-(3-azanyl-3-oxidanylidene-propyl)-8,11,14,17,20-pentakis(oxidanylidene)-13-(phenylmethyl)-10-(thiophen-2-ylmethyl)-24,25-dithia-9,12,15,18,21-pentazaspiro[5.19]pentacosan-22-yl]carbonyl]pyrrolidine-2-carboxamide

Systemtic Name: (2S)-N-[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]-1-[[(10S,13S,16S,19S,22R)-19-(2-azanyl-2-oxidanylidene-ethyl)-16-(3-azanyl-3-oxidanylidene-propyl)-8,11,14,17,20-pentakis(oxidanylidene)-13-(phenylmethyl)-10-(thiophen-2-ylmethyl)-24,25-dithia-9,12,15,18,21-pentazaspiro[5.19]pentacosan-22-yl]carbonyl]pyrrolidine-2-carboxamide Openeye Name: (2S)-1-[(10S,13S,16S,19S,22R)-19-(2-amino-2-oxo-ethyl)-16-(3-amino-3-oxo-propyl)-13-benzyl-8,11,14,17,20-pentaoxo-10-(2-thienylmethyl)-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: (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[[(10S,13S,16S,19S,22R)-19-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-8,11,14,17,20-pentaoxo-13-(phenylmethyl)-10-(thiophen-2-ylmethyl)-24,25-dithia-9,12,15,18,21-pentazaspiro[5.19]pentacosan-22-yl]-oxomethyl]-2-pyrrolidinecarboxamide IUPAC Name: (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(10S,13S,16S,19S,22R)-19-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-13-benzyl-8,11,14,17,20-pentaoxo-10-(thiophen-2-ylmethyl)-24,25-dithia-9,12,15,18,21-pentazaspiro[5.19]pentacosane-22-carbonyl]pyrrolidine-2-carboxamide Traditional Name: (2S)-1-[(10S,13S,16S,19S,22R)-19-(2-amino-2-keto-ethyl)-16-(3-amino-3-keto-propyl)-13-benzyl-8,11,14,17,20-pentaketo-10-(2-thenyl)-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: C49H70N14O11S3 MolecularWeight: 1127.3623

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2(CC1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSS2)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N)CC4=CC=CC=C4)CC5=CC=CS5

Isomeric SMILES

C1CCC2(CC1)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSS2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N)CC4=CC=CC=C4)CC5=CC=CS5

InChI

InChI=1S/C49H70N14O11S3/c50-37(64)16-15-31-42(69)61-34(24-38(51)65)45(72)62-35(47(74)63-20-8-14-36(63)46(73)59-30(13-7-19-55-48(53)54)41(68)56-26-39(52)66)27-76-77-49(17-5-2-6-18-49)25-40(67)57-33(23-29-12-9-21-75-29)44(71)60-32(43(70)58-31)22-28-10-3-1-4-11-28/h1,3-4,9-12,21,30-36H,2,5-8,13-20,22-27H2,(H2,50,64)(H2,51,65)(H2,52,66)(H,56,68)(H,57,67)(H,58,70)(H,59,73)(H,60,71)(H,61,69)(H,62,72)(H4,53,54,55)/t30-,31-,32-,33-,34-,35-,36-/m0/s1