(4-aminocyclohexyl)-[5-[4-[[5-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid

C47H56N6O7 — CID 118513121

About (4-aminocyclohexyl)-[5-[4-[[5-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid

(4-aminocyclohexyl)-[5-[4-[[5-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid (PubChem CID 118513121) has the molecular formula C47H56N6O7 and a molecular weight of 817.00 g/mol. Its IUPAC name is (4-aminocyclohexyl)-[5-[4-[[5-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid.

Molecular Properties

• Compound Name: (4-aminocyclohexyl)-[5-[4-[[5-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
• PubChem CID: 118513121
• Molecular Formula: C47H56N6O7
• Molecular Weight: 817.00 g/mol
• Exact Mass: 816.42
• IUPAC Name: (4-aminocyclohexyl)-[5-[4-[[5-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
• SMILES: CN(CCCCC(=O)Nc1ccc(CNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)C(=O)CCCc1ccc(-c2ccccc2)c(N(C(=O)O)C2CCC(N)CC2)c1
• InChI: InChI=1S/C47H56N6O7/c1-52(45(58)12-7-8-31-15-22-37(33-9-3-2-4-10-33)40(28-31)53(47(59)60)36-20-16-34(48)17-21-36)27-6-5-11-43(56)50-35-18-13-32(14-19-35)29-49-30-42(55)38-23-25-41(54)46-39(38)24-26-44(57)51-46/h2-4,9-10,13-15,18-19,22-26,28,34,36,42,49,54-55H,5-8,11-12,16-17,20-21,27,29-30,48H2,1H3,(H,50,56)(H,51,57)(H,59,60)/t34?,36?,42-/m1/s1
• InChIKey: XFLCTSQVOFFINA-XGGHWMNBSA-N
• XLogP: 7.07
• TPSA: 201.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.00
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-aminocyclohexyl)-[5-[4-[[5-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid?

The IUPAC name of (4-aminocyclohexyl)-[5-[4-[[5-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid (CID 118513121) is (4-aminocyclohexyl)-[5-[4-[[5-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid.

What is the SMILES notation for (4-aminocyclohexyl)-[5-[4-[[5-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid?

The canonical SMILES for (4-aminocyclohexyl)-[5-[4-[[5-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid is CN(CCCCC(=O)Nc1ccc(CNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)C(=O)CCCc1ccc(-c2ccccc2)c(N(C(=O)O)C2CCC(N)CC2)c1.

What is the InChIKey of (4-aminocyclohexyl)-[5-[4-[[5-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid?

The InChIKey is XFLCTSQVOFFINA-XGGHWMNBSA-N. The full InChI is InChI=1S/C47H56N6O7/c1-52(45(58)12-7-8-31-15-22-37(33-9-3-2-4-10-33)40(28-31)53(47(59)60)36-20-16-34(48)17-21-36)27-6-5-11-43(56)50-35-18-13-32(14-19-35)29-49-30-42(55)38-23-25-41(54)46-39(38)24-26-44(57)51-46/h2-4,9-10,13-15,18-19,22-26,28,34,36,42,49,54-55H,5-8,11-12,16-17,20-21,27,29-30,48H2,1H3,(H,50,56)(H,51,57)(H,59,60)/t34?,36?,42-/m1/s1.

What are the key properties of (4-aminocyclohexyl)-[5-[4-[[5-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid?

(4-aminocyclohexyl)-[5-[4-[[5-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid has a molecular weight of 817.00 g/mol, XLogP of 7.07, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminocyclohexyl)-[5-[4-[[5-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid is sourced from PubChem (CID 118513121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).