(2S)-N-[(3S,6S,12S,15S,18S,21S,24S,27S)-6-(2-azanyl-1-oxidanyl-2-oxidanylidene-ethyl)-18-[3-[bis(azanyl)methylideneamino]propyl]-15-[(2S)-butan-2-yl]-3-(hydroxymethyl)-24-(2-methyl-1-oxidanyl-propyl)-21-(2-methylpropyl)-12-[(1R)-1-oxidanylethyl]-2,5,8,11,14,17,20,23,26-nonakis(oxidanylidene)-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-2-(3-azanylpropanoylamino)-4-methyl-pentanamide

Systemtic Name: (2S)-N-[(3S,6S,12S,15S,18S,21S,24S,27S)-6-(2-azanyl-1-oxidanyl-2-oxidanylidene-ethyl)-18-[3-[bis(azanyl)methylideneamino]propyl]-15-[(2S)-butan-2-yl]-3-(hydroxymethyl)-24-(2-methyl-1-oxidanyl-propyl)-21-(2-methylpropyl)-12-[(1R)-1-oxidanylethyl]-2,5,8,11,14,17,20,23,26-nonakis(oxidanylidene)-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-2-(3-azanylpropanoylamino)-4-methyl-pentanamide Openeye Name: (2S)-N-[(3S,6S,12S,15S,18S,21S,24S,27S)-6-(2-amino-1-hydroxy-2-oxo-ethyl)-18-(3-guanidinopropyl)-12-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-24-(1-hydroxy-2-methyl-propyl)-21-isobutyl-15-[(1S)-1-methylpropyl]-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-2-(3-aminopropanoylamino)-4-methyl-pentanamide CAS Name: (2S)-N-[(3S,6S,12S,15S,18S,21S,24S,27S)-6-(2-amino-1-hydroxy-2-oxoethyl)-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-24-(1-hydroxy-2-methylpropyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-2-[(3-amino-1-oxopropyl)amino]-4-methylpentanamide IUPAC Name: (2S)-N-[(3S,6S,12S,15S,18S,21S,24S,27S)-6-(2-amino-1-hydroxy-2-oxoethyl)-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-24-(1-hydroxy-2-methylpropyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-2-(3-aminopropanoylamino)-4-methylpentanamide Traditional Name: (2S)-N-[(3S,6S,12S,15S,18S,21S,24S,27S)-6-(2-amino-1-hydroxy-2-keto-ethyl)-18-(3-guanidinopropyl)-12-[(1R)-1-hydroxyethyl]-24-(1-hydroxy-2-methyl-propyl)-21-isobutyl-2,5,8,11,14,17,20,23,26-nonaketo-3-methylol-15-[(1S)-1-methylpropyl]-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-2-(3-aminopropanoylamino)-4-methyl-valeramide Formula: C55H91N15O17 MolecularWeight: 1234.40134

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)OC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN=C(N)N)CC(C)C)C(C(C)C)O)NC(=O)C(CC(C)C)NC(=O)CCN)C2=CC=CC=C2)CO)C(C(=O)N)O)C(C)O

Isomeric SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)OC([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)CC(C)C)C(C(C)C)O)NC(=O)[C@H](CC(C)C)NC(=O)CCN)C2=CC=CC=C2)CO)C(C(=O)N)O)[C@@H](C)O

InChI

InChI=1S/C55H91N15O17/c1-10-28(8)37-50(82)68-38(29(9)72)49(81)61-23-36(74)66-40(43(76)45(57)77)52(84)65-34(24-71)54(86)87-44(30-15-12-11-13-16-30)41(70-48(80)32(21-25(2)3)62-35(73)18-19-56)53(85)69-39(42(75)27(6)7)51(83)64-33(22-26(4)5)47(79)63-31(46(78)67-37)17-14-20-60-55(58)59/h11-13,15-16,25-29,31-34,37-44,71-72,75-76H,10,14,17-24,56H2,1-9H3,(H2,57,77)(H,61,81)(H,62,73)(H,63,79)(H,64,83)(H,65,84)(H,66,74)(H,67,78)(H,68,82)(H,69,85)(H,70,80)(H4,58,59,60)/t28-,29+,31-,32-,33-,34-,37-,38-,39-,40-,41-,42?,43?,44?/m0/s1