3-amino-N-[1-[[1-[[6-(diaminomethylideneamino)-1-[[2-[4-(4-methoxyanilino)anilino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide

C55H65N11O7 — CID 166808639

About 3-amino-N-[1-[[1-[[6-(diaminomethylideneamino)-1-[[2-[4-(4-methoxyanilino)anilino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide

3-amino-N-[1-[[1-[[6-(diaminomethylideneamino)-1-[[2-[4-(4-methoxyanilino)anilino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide (PubChem CID 166808639) has the molecular formula C55H65N11O7 and a molecular weight of 992.19 g/mol. Its IUPAC name is 3-amino-N-[1-[[1-[[6-(diaminomethylideneamino)-1-[[2-[4-(4-methoxyanilino)anilino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[1-[[1-[[6-(diaminomethylideneamino)-1-[[2-[4-(4-methoxyanilino)anilino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide
• PubChem CID: 166808639
• Molecular Formula: C55H65N11O7
• Molecular Weight: 992.19 g/mol
• Exact Mass: 991.51
• IUPAC Name: 3-amino-N-[1-[[1-[[6-(diaminomethylideneamino)-1-[[2-[4-(4-methoxyanilino)anilino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide
• SMILES: COc1ccc(Nc2ccc(NC(=O)CNC(=O)C(CCCCN=C(N)N)NC(=O)C(Cc3ccc(-c4ccccc4)cc3)NC(=O)C(Cc3c[nH]c4ccc(O)cc34)NC(=O)C3CCCC(N)C3)cc2)cc1
• InChI: InChI=1S/C55H65N11O7/c1-73-44-24-21-41(22-25-44)62-40-17-19-42(20-18-40)63-50(68)33-61-52(70)47(12-5-6-27-59-55(57)58)64-53(71)48(28-34-13-15-36(16-14-34)35-8-3-2-4-9-35)66-54(72)49(65-51(69)37-10-7-11-39(56)29-37)30-38-32-60-46-26-23-43(67)31-45(38)46/h2-4,8-9,13-26,31-32,37,39,47-49,60,62,67H,5-7,10-12,27-30,33,56H2,1H3,(H,61,70)(H,63,68)(H,64,71)(H,65,69)(H,66,72)(H4,57,58,59)
• InChIKey: SVPUBULKEICMPP-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 293.20 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.19
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-[[1-[[6-(diaminomethylideneamino)-1-[[2-[4-(4-methoxyanilino)anilino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide?

The IUPAC name of 3-amino-N-[1-[[1-[[6-(diaminomethylideneamino)-1-[[2-[4-(4-methoxyanilino)anilino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide (CID 166808639) is 3-amino-N-[1-[[1-[[6-(diaminomethylideneamino)-1-[[2-[4-(4-methoxyanilino)anilino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for 3-amino-N-[1-[[1-[[6-(diaminomethylideneamino)-1-[[2-[4-(4-methoxyanilino)anilino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide?

The canonical SMILES for 3-amino-N-[1-[[1-[[6-(diaminomethylideneamino)-1-[[2-[4-(4-methoxyanilino)anilino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide is COc1ccc(Nc2ccc(NC(=O)CNC(=O)C(CCCCN=C(N)N)NC(=O)C(Cc3ccc(-c4ccccc4)cc3)NC(=O)C(Cc3c[nH]c4ccc(O)cc34)NC(=O)C3CCCC(N)C3)cc2)cc1.

What is the InChIKey of 3-amino-N-[1-[[1-[[6-(diaminomethylideneamino)-1-[[2-[4-(4-methoxyanilino)anilino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide?

The InChIKey is SVPUBULKEICMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H65N11O7/c1-73-44-24-21-41(22-25-44)62-40-17-19-42(20-18-40)63-50(68)33-61-52(70)47(12-5-6-27-59-55(57)58)64-53(71)48(28-34-13-15-36(16-14-34)35-8-3-2-4-9-35)66-54(72)49(65-51(69)37-10-7-11-39(56)29-37)30-38-32-60-46-26-23-43(67)31-45(38)46/h2-4,8-9,13-26,31-32,37,39,47-49,60,62,67H,5-7,10-12,27-30,33,56H2,1H3,(H,61,70)(H,63,68)(H,64,71)(H,65,69)(H,66,72)(H4,57,58,59).

What are the key properties of 3-amino-N-[1-[[1-[[6-(diaminomethylideneamino)-1-[[2-[4-(4-methoxyanilino)anilino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide?

3-amino-N-[1-[[1-[[6-(diaminomethylideneamino)-1-[[2-[4-(4-methoxyanilino)anilino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 992.19 g/mol, XLogP of 5.25, 23 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[1-[[1-[[6-(diaminomethylideneamino)-1-[[2-[4-(4-methoxyanilino)anilino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 166808639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).