(2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[2-[(2S,5S,8S,11S)-2-[3-[bis(azanyl)methylideneamino]propyl]-11-(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21-hexakis(oxidanylidene)-8-(phenylmethyl)-1,4,7,10,13,17-hexazacyclohenicos-13-yl]ethanoylamino]pentanoyl]amino]-4-methyl-pentanamide

Systemtic Name: (2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[2-[(2S,5S,8S,11S)-2-[3-[bis(azanyl)methylideneamino]propyl]-11-(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21-hexakis(oxidanylidene)-8-(phenylmethyl)-1,4,7,10,13,17-hexazacyclohenicos-13-yl]ethanoylamino]pentanoyl]amino]-4-methyl-pentanamide Openeye Name: (2S)-2-[[(2S)-2-[[2-[(2S,5S,8S,11S)-8-benzyl-2-(3-guanidinopropyl)-11-(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21-hexaoxo-1,4,7,10,13,17-hexazacyclohenicos-13-yl]acetyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanamide CAS Name: (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[(2S,5S,8S,11S)-2-[3-(diaminomethylideneamino)propyl]-11-(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21-hexaoxo-8-(phenylmethyl)-1,4,7,10,13,17-hexazacycloheneicos-13-yl]-1-oxoethyl]amino]-1-oxopentyl]amino]-4-methylpentanamide IUPAC Name: (2S)-2-[[(2S)-2-[[2-[(2S,5S,8S,11S)-8-benzyl-2-[3-(diaminomethylideneamino)propyl]-11-(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21-hexaoxo-1,4,7,10,13,17-hexazacyclohenicos-13-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide Traditional Name: (2S)-2-[[(2S)-2-[[2-[(2S,5S,8S,11S)-8-benzyl-2-(3-guanidinopropyl)-5-(4-hydroxybenzyl)-3,6,9,12,18,21-hexaketo-11-methylol-1,4,7,10,13,17-hexazacycloheneicos-13-yl]acetyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-valeramide Formula: C48H73N15O11 MolecularWeight: 1036.18712

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)CN1CCCNC(=O)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C1=O)CO)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)CCCN=C(N)N

Isomeric SMILES

CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CN1CCCNC(=O)CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C1=O)CO)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)CCCN=C(N)N

InChI

InChI=1S/C48H73N15O11/c1-28(2)23-34(41(49)69)59-42(70)33(12-7-20-56-48(52)53)58-40(68)26-63-22-8-21-54-38(66)17-18-39(67)57-32(11-6-19-55-47(50)51)43(71)60-36(25-30-13-15-31(65)16-14-30)44(72)61-35(24-29-9-4-3-5-10-29)45(73)62-37(27-64)46(63)74/h3-5,9-10,13-16,28,32-37,64-65H,6-8,11-12,17-27H2,1-2H3,(H2,49,69)(H,54,66)(H,57,67)(H,58,68)(H,59,70)(H,60,71)(H,61,72)(H,62,73)(H4,50,51,55)(H4,52,53,56)/t32-,33-,34-,35-,36-,37-/m0/s1