(4S,7R,10S,16S,19S)-N-[(2S)-1-azanyl-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]-19-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-10-(hydroxymethyl)-20,20-dimethyl-16-(naphthalen-2-ylmethyl)-6,9,12,15,18-pentakis(oxidanylidene)-7-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

Systemtic Name: (4S,7R,10S,16S,19S)-N-[(2S)-1-azanyl-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]-19-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-10-(hydroxymethyl)-20,20-dimethyl-16-(naphthalen-2-ylmethyl)-6,9,12,15,18-pentakis(oxidanylidene)-7-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide Openeye Name: (4S,7R,10S,16S,19S)-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-N-[(1S)-1-carbamoyl-4-guanidino-butyl]-10-(hydroxymethyl)-20,20-dimethyl-16-(2-naphthylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide CAS Name: (4S,7R,10S,16S,19S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-10-(hydroxymethyl)-20,20-dimethyl-16-(2-naphthalenylmethyl)-6,9,12,15,18-pentaoxo-7-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carboxamide IUPAC Name: (4S,7R,10S,16S,19S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-(hydroxymethyl)-20,20-dimethyl-16-(naphthalen-2-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide Traditional Name: (4S,7R,10S,16S,19S)-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-N-[(1S)-1-carbamoyl-4-guanidino-butyl]-6,9,12,15,18-pentaketo-20,20-dimethyl-10-methylol-16-(2-naphthylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carboxamide Formula: C50H64N12O10S2 MolecularWeight: 1057.24756

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(CSS1)C(=O)NC(CCCN=C(N)N)C(=O)N)CC2=CC=CC=C2)CO)CC3=CC4=CC=CC=C4C=C3)NC(=O)C(CC5=CC=C(C=C5)O)N)C

Isomeric SMILES

CC1([C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](CSS1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)CC2=CC=CC=C2)CO)CC3=CC4=CC=CC=C4C=C3)NC(=O)[C@H](CC5=CC=C(C=C5)O)N)C

InChI

InChI=1S/C50H64N12O10S2/c1-50(2)41(62-43(67)34(51)22-29-15-18-33(64)19-16-29)48(72)60-36(24-30-14-17-31-11-6-7-12-32(31)21-30)44(68)56-25-40(65)57-38(26-63)46(70)59-37(23-28-9-4-3-5-10-28)45(69)61-39(27-73-74-50)47(71)58-35(42(52)66)13-8-20-55-49(53)54/h3-7,9-12,14-19,21,34-39,41,63-64H,8,13,20,22-27,51H2,1-2H3,(H2,52,66)(H,56,68)(H,57,65)(H,58,71)(H,59,70)(H,60,72)(H,61,69)(H,62,67)(H4,53,54,55)/t34-,35-,36-,37+,38-,39+,41-/m0/s1