methyl 2-[(3S,6S,9S,12R,15S,16R)-6-(2-acetamidoethyl)-15-[19-[bis(azanyl)methylideneamino]nonadecanoylamino]-9-[(2R)-butan-2-yl]-16-methyl-2,5,8,11,14-pentakis(oxidanylidene)-12-(phenylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]ethanoate

Systemtic Name: methyl 2-[(3S,6S,9S,12R,15S,16R)-6-(2-acetamidoethyl)-15-[19-[bis(azanyl)methylideneamino]nonadecanoylamino]-9-[(2R)-butan-2-yl]-16-methyl-2,5,8,11,14-pentakis(oxidanylidene)-12-(phenylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]ethanoate Openeye Name: methyl 2-[(3S,6S,9S,12R,15S,16R)-6-(2-acetamidoethyl)-12-benzyl-15-(19-guanidinononadecanoylamino)-16-methyl-9-[(1R)-1-methylpropyl]-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]acetate CAS Name: 2-[(3S,6S,9S,12R,15S,16R)-6-(2-acetamidoethyl)-9-[(2R)-butan-2-yl]-15-[[19-(diaminomethylideneamino)-1-oxononadecyl]amino]-16-methyl-2,5,8,11,14-pentaoxo-12-(phenylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]acetic acid methyl ester IUPAC Name: methyl 2-[(3S,6S,9S,12R,15S,16R)-6-(2-acetamidoethyl)-12-benzyl-9-[(2R)-butan-2-yl]-15-[19-(diaminomethylideneamino)nonadecanoylamino]-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]acetate Traditional Name: 2-[(3S,6S,9S,12R,15S,16R)-6-(2-acetamidoethyl)-12-benzyl-15-(19-guanidinononadecanoylamino)-2,5,8,11,14-pentaketo-16-methyl-9-[(1R)-1-methylpropyl]-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]acetic acid methyl ester Formula: C50H83N9O10 MolecularWeight: 970.24832

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)OC(C(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)NC(=O)CCCCCCCCCCCCCCCCCCN=C(N)N)C)CC(=O)OC)CCNC(=O)C

Isomeric SMILES

CC[C@@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N[C@@H](C(=O)N1)CC2=CC=CC=C2)NC(=O)CCCCCCCCCCCCCCCCCCN=C(N)N)C)CC(=O)OC)CCNC(=O)C

InChI

InChI=1S/C50H83N9O10/c1-6-34(2)43-47(65)55-38(29-31-53-36(4)60)45(63)57-40(33-42(62)68-5)49(67)69-35(3)44(48(66)56-39(46(64)59-43)32-37-26-22-21-23-27-37)58-41(61)28-24-19-17-15-13-11-9-7-8-10-12-14-16-18-20-25-30-54-50(51)52/h21-23,26-27,34-35,38-40,43-44H,6-20,24-25,28-33H2,1-5H3,(H,53,60)(H,55,65)(H,56,66)(H,57,63)(H,58,61)(H,59,64)(H4,51,52,54)/t34-,35-,38+,39-,40+,43+,44+/m1/s1