(4S,7R,10S,16S,19R)-N-[(2S)-6-azanyl-1-[[(2S)-1,6-bis(azanyl)-1-oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-hexan-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,19R)-N-[(2S)-6-azanyl-1-[[(2S)-1,6-bis(azanyl)-1-oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-hexan-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,19R)-N-[(1S)-5-amino-1-[[(1S)-5-amino-1-carbamoyl-pentyl]carbamoyl]pentyl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-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,19R)-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-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,19R)-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-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,19R)-N-[(1S)-5-amino-1-[[(1S)-5-amino-1-carbamoyl-pentyl]carbamoyl]pentyl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-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: C56H76N12O11S2 MolecularWeight: 1157.40644

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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(CCCCN)C(=O)NC(CCCCN)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](CCCCN)C(=O)N[C@@H](CCCCN)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/C56H76N12O11S2/c1-56(2)47(68-49(73)39(59)27-34-19-22-38(70)23-20-34)55(79)66-42(29-35-18-21-36-14-6-7-15-37(36)26-35)50(74)61-30-46(71)62-44(31-69)53(77)65-43(28-33-12-4-3-5-13-33)52(76)67-45(32-80-81-56)54(78)64-41(17-9-11-25-58)51(75)63-40(48(60)72)16-8-10-24-57/h3-7,12-15,18-23,26,39-45,47,69-70H,8-11,16-17,24-25,27-32,57-59H2,1-2H3,(H2,60,72)(H,61,74)(H,62,71)(H,63,75)(H,64,78)(H,65,77)(H,66,79)(H,67,76)(H,68,73)/t39-,40-,41-,42-,43+,44-,45+,47+/m0/s1