(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(2-acetamidoethanoylamino)-6-azanyl-hexanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(2-acetamidoethanoylamino)-6-azanyl-hexanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-6-amino-hexanoyl]amino]-5-amino-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-acetamido-1-oxoethyl)amino]-6-amino-1-oxohexyl]amino]-5-amino-1,5-dioxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]pentanediamide IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-6-aminohexanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-6-amino-hexanoyl]amino]-5-amino-5-keto-pentanoyl]prolyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]glutaramide Formula: C45H62N12O11 MolecularWeight: 947.04758

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)N1CCCC1C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CCC(=O)N)C(=O)N

Isomeric SMILES

CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N

InChI

InChI=1S/C45H62N12O11/c1-25(58)50-24-39(62)52-32(9-4-5-19-46)41(64)54-33(16-18-38(48)61)45(68)57-20-6-10-36(57)44(67)56-35(22-27-23-51-30-8-3-2-7-29(27)30)43(66)55-34(21-26-11-13-28(59)14-12-26)42(65)53-31(40(49)63)15-17-37(47)60/h2-3,7-8,11-14,23,31-36,51,59H,4-6,9-10,15-22,24,46H2,1H3,(H2,47,60)(H2,48,61)(H2,49,63)(H,50,58)(H,52,62)(H,53,65)(H,54,64)(H,55,66)(H,56,67)/t31-,32-,33-,34-,35-,36-/m0/s1