(2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[2-[(2S,5S,8S,11R)-2-[3-[bis(azanyl)methylideneamino]propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,19,24-hexakis(oxidanylidene)-8,11-bis(phenylmethyl)-1,4,7,10,13,18-hexazacyclotetracos-13-yl]ethanoylamino]pentanoyl]amino]-4-methyl-pentanamide

Systemtic Name: (2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[2-[(2S,5S,8S,11R)-2-[3-[bis(azanyl)methylideneamino]propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,19,24-hexakis(oxidanylidene)-8,11-bis(phenylmethyl)-1,4,7,10,13,18-hexazacyclotetracos-13-yl]ethanoylamino]pentanoyl]amino]-4-methyl-pentanamide Openeye Name: (2S)-2-[[(2S)-2-[[2-[(2S,5S,8S,11R)-8,11-dibenzyl-2-(3-guanidinopropyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,19,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracos-13-yl]acetyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanamide CAS Name: (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[(2S,5S,8S,11R)-2-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,19,24-hexaoxo-8,11-bis(phenylmethyl)-1,4,7,10,13,18-hexazacyclotetracos-13-yl]-1-oxoethyl]amino]-1-oxopentyl]amino]-4-methylpentanamide IUPAC Name: (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[(2S,5S,8S,11R)-8,11-dibenzyl-2-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,19,24-hexaoxo-1,4,7,10,13,18-hexazacyclotetracos-13-yl]acetyl]amino]pentanoyl]amino]-4-methylpentanamide Traditional Name: (2S)-2-[[(2S)-2-[[2-[(2S,5S,8S,11R)-8,11-dibenzyl-2-(3-guanidinopropyl)-5-(4-hydroxybenzyl)-3,6,9,12,19,24-hexaketo-1,4,7,10,13,18-hexazacyclotetracos-13-yl]acetyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-valeramide Formula: C57H83N15O10 MolecularWeight: 1138.36342

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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)CN1CCCCNC(=O)CCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C1=O)CC2=CC=CC=C2)CC3=CC=CC=C3)CC4=CC=C(C=C4)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)CN1CCCCNC(=O)CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C1=O)CC2=CC=CC=C2)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)CCCN=C(N)N

InChI

InChI=1S/C57H83N15O10/c1-36(2)31-43(50(58)77)68-51(78)42(20-14-29-65-57(61)62)67-49(76)35-72-30-12-11-27-63-47(74)21-9-10-22-48(75)66-41(19-13-28-64-56(59)60)52(79)69-45(33-39-23-25-40(73)26-24-39)53(80)70-44(32-37-15-5-3-6-16-37)54(81)71-46(55(72)82)34-38-17-7-4-8-18-38/h3-8,15-18,23-26,36,41-46,73H,9-14,19-22,27-35H2,1-2H3,(H2,58,77)(H,63,74)(H,66,75)(H,67,76)(H,68,78)(H,69,79)(H,70,80)(H,71,81)(H4,59,60,64)(H4,61,62,65)/t41-,42-,43-,44-,45-,46+/m0/s1