(10S,13S,16S,19S,22R)-N-[2-[[(2S)-5-azanyl-1-[[(2S)-1-azanyl-3-(4-azido-3-iodanyl-phenyl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-19-(2-azanyl-2-oxidanylidene-ethyl)-13-[(2S)-butan-2-yl]-10-[(4-hydroxyphenyl)methyl]-16-[(1R)-1-oxidanylethyl]-8,11,14,17,20-pentakis(oxidanylidene)-24,25-dithia-9,12,15,18,21-pentazaspiro[5.19]pentacosane-22-carboxamide

Systemtic Name: (10S,13S,16S,19S,22R)-N-[2-[[(2S)-5-azanyl-1-[[(2S)-1-azanyl-3-(4-azido-3-iodanyl-phenyl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-19-(2-azanyl-2-oxidanylidene-ethyl)-13-[(2S)-butan-2-yl]-10-[(4-hydroxyphenyl)methyl]-16-[(1R)-1-oxidanylethyl]-8,11,14,17,20-pentakis(oxidanylidene)-24,25-dithia-9,12,15,18,21-pentazaspiro[5.19]pentacosane-22-carboxamide Openeye Name: (10S,13S,16S,19S,22R)-N-[2-[[(1S)-4-amino-1-[[(1S)-2-amino-1-[(4-azido-3-iodo-phenyl)methyl]-2-oxo-ethyl]carbamoyl]butyl]amino]-2-oxo-ethyl]-19-(2-amino-2-oxo-ethyl)-16-[(1R)-1-hydroxyethyl]-10-[(4-hydroxyphenyl)methyl]-13-[(1S)-1-methylpropyl]-8,11,14,17,20-pentaoxo-24,25-dithia-9,12,15,18,21-pentazaspiro[5.19]pentacosane-22-carboxamide CAS Name: (10S,13S,16S,19S,22R)-N-[2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-19-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-10-[(4-hydroxyphenyl)methyl]-8,11,14,17,20-pentaoxo-24,25-dithia-9,12,15,18,21-pentazaspiro[5.19]pentacosane-22-carboxamide IUPAC Name: (10S,13S,16S,19S,22R)-N-[2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-azido-3-iodophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-19-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-10-[(4-hydroxyphenyl)methyl]-8,11,14,17,20-pentaoxo-24,25-dithia-9,12,15,18,21-pentazaspiro[5.19]pentacosane-22-carboxamide Traditional Name: (10S,13S,16S,19S,22R)-N-[2-[[(1S)-4-amino-1-[[(1S)-2-amino-1-(4-azido-3-iodo-benzyl)-2-keto-ethyl]carbamoyl]butyl]amino]-2-keto-ethyl]-19-(2-amino-2-keto-ethyl)-10-(4-hydroxybenzyl)-16-[(1R)-1-hydroxyethyl]-8,11,14,17,20-pentaketo-13-[(1S)-1-methylpropyl]-24,25-dithia-9,12,15,18,21-pentazaspiro[5.19]pentacosane-22-carboxamide Formula: C50H71IN14O12S2 MolecularWeight: 1251.21981

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSC2(CCCCC2)CC(=O)NC(C(=O)N1)CC3=CC=C(C=C3)O)C(=O)NCC(=O)NC(CCCN)C(=O)NC(CC4=CC(=C(C=C4)N=[N+]=[N-])I)C(=O)N)CC(=O)N)C(C)O

Isomeric SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC2(CCCCC2)CC(=O)N[C@H](C(=O)N1)CC3=CC=C(C=C3)O)C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC4=CC(=C(C=C4)N=[N+]=[N-])I)C(=O)N)CC(=O)N)[C@@H](C)O

InChI

InChI=1S/C50H71IN14O12S2/c1-4-26(2)41-48(76)63-42(27(3)66)49(77)60-36(22-38(53)68)46(74)61-37(25-78-79-50(16-6-5-7-17-50)23-39(69)58-35(47(75)62-41)20-28-10-13-30(67)14-11-28)44(72)56-24-40(70)57-33(9-8-18-52)45(73)59-34(43(54)71)21-29-12-15-32(64-65-55)31(51)19-29/h10-15,19,26-27,33-37,41-42,66-67H,4-9,16-18,20-25,52H2,1-3H3,(H2,53,68)(H2,54,71)(H,56,72)(H,57,70)(H,58,69)(H,59,73)(H,60,77)(H,61,74)(H,62,75)(H,63,76)/t26-,27+,33-,34-,35-,36-,37-,41-,42-/m0/s1