3-[[[(1R,2S)-2-aminocyclohexyl]-[2-[[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoic acid

C42H47N5O6 — CID 69026514

IUPAC3-[[[(1R,2S)-2-aminocyclohexyl]-[2-[[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoic acid
SMILESC=C(CN(CCC(c1ccccc1)c1ccccc1)C(=O)Nc1cccc(C(=O)OC)c1)CN(C(=O)Nc1cccc(C(=O)O)c1)[C@@H]1CCCC[C@@H]1N
InChIInChI=1S/C42H47N5O6/c1-29(28-47(38-22-10-9-21-37(38)43)42(52)45-34-19-11-17-32(25-34)39(48)49)27-46(41(51)44-35-20-12-18-33(26-35)40(50)53-2)24-23-36(30-13-5-3-6-14-30)31-15-7-4-8-16-31/h3-8,11-20,25-26,36-38H,1,9-10,21-24,27-28,43H2,2H3,(H,44,51)(H,45,52)(H,48,49)/t37-,38+/m0/s1
InChIKeyRJEQCCPJXFZGAT-QPPIDDCLSA-N
MW717.87 g/mol
LogP7.59
Rot. Bonds14

About 3-[[[(1R,2S)-2-aminocyclohexyl]-[2-[[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoic acid

3-[[[(1R,2S)-2-aminocyclohexyl]-[2-[[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoic acid (PubChem CID 69026514) has the molecular formula C42H47N5O6 and a molecular weight of 717.87 g/mol. Its IUPAC name is 3-[[[(1R,2S)-2-aminocyclohexyl]-[2-[[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[[(1R,2S)-2-aminocyclohexyl]-[2-[[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoic acid
PubChem CID69026514
Molecular FormulaC42H47N5O6
Molecular Weight717.87 g/mol
Exact Mass717.35
IUPAC Name3-[[[(1R,2S)-2-aminocyclohexyl]-[2-[[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoic acid
SMILESC=C(CN(CCC(c1ccccc1)c1ccccc1)C(=O)Nc1cccc(C(=O)OC)c1)CN(C(=O)Nc1cccc(C(=O)O)c1)[C@@H]1CCCC[C@@H]1N
InChIInChI=1S/C42H47N5O6/c1-29(28-47(38-22-10-9-21-37(38)43)42(52)45-34-19-11-17-32(25-34)39(48)49)27-46(41(51)44-35-20-12-18-33(26-35)40(50)53-2)24-23-36(30-13-5-3-6-14-30)31-15-7-4-8-16-31/h3-8,11-20,25-26,36-38H,1,9-10,21-24,27-28,43H2,2H3,(H,44,51)(H,45,52)(H,48,49)/t37-,38+/m0/s1
InChIKeyRJEQCCPJXFZGAT-QPPIDDCLSA-N
XLogP7.59
TPSA154.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.87
LogP ≤ 57.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[[(1R,2S)-2-aminocyclohexyl]-[2-[[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoic acid with MolForge

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Related Compounds

methyl 3-[[3,3-diphenylpropyl-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoate
CID 69028843
methyl 3-[[3,3-diphenylpropyl(3-morpholin-4-ylpropyl)carbamoyl]amino]benzoate
CID 69026659
3-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]benzoic acid
CID 78973685
methyl 3-[(2-aminocyclohexanecarbonyl)amino]benzoate
CID 64823451
methyl 3-(dipropylcarbamoylamino)benzoate
CID 108990977
methyl 3-[[2-[2-(3-methylphenyl)ethylamino]ethyl-[2-(piperazin-1-ylmethyl)prop-2-enyl]carbamoyl]amino]benzoate
CID 10300247
1-(3,3-diphenylpropyl)-3-(3-methoxyphenyl)-1-(2-methylpropyl)urea
CID 25175472
methyl 3-[(2-anilino-2-oxoacetyl)amino]benzoate
CID 108986708
4-[3,3-diphenylpropyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]piperidine-1-carboxylic acid
CID 69321680
4-[2-[[3,3-diphenylpropyl-[(4-methylphenyl)carbamoyl]amino]methyl]prop-2-enyl]piperazine-1-carboxylic acid
CID 172714176
3-[(3-methoxycarbonylphenyl)carbamoyl-methylamino]propanoic acid
CID 122076118
methyl 3-(2-phenylpropanoylamino)benzoate
CID 104916705

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R,2S)-2-aminocyclohexyl]-[2-[[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoic acid?
The IUPAC name of 3-[[[(1R,2S)-2-aminocyclohexyl]-[2-[[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoic acid (CID 69026514) is 3-[[[(1R,2S)-2-aminocyclohexyl]-[2-[[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[[(1R,2S)-2-aminocyclohexyl]-[2-[[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoic acid?
The canonical SMILES for 3-[[[(1R,2S)-2-aminocyclohexyl]-[2-[[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoic acid is C=C(CN(CCC(c1ccccc1)c1ccccc1)C(=O)Nc1cccc(C(=O)OC)c1)CN(C(=O)Nc1cccc(C(=O)O)c1)[C@@H]1CCCC[C@@H]1N.
What is the InChIKey of 3-[[[(1R,2S)-2-aminocyclohexyl]-[2-[[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoic acid?
The InChIKey is RJEQCCPJXFZGAT-QPPIDDCLSA-N. The full InChI is InChI=1S/C42H47N5O6/c1-29(28-47(38-22-10-9-21-37(38)43)42(52)45-34-19-11-17-32(25-34)39(48)49)27-46(41(51)44-35-20-12-18-33(26-35)40(50)53-2)24-23-36(30-13-5-3-6-14-30)31-15-7-4-8-16-31/h3-8,11-20,25-26,36-38H,1,9-10,21-24,27-28,43H2,2H3,(H,44,51)(H,45,52)(H,48,49)/t37-,38+/m0/s1.
What are the key properties of 3-[[[(1R,2S)-2-aminocyclohexyl]-[2-[[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoic acid?
3-[[[(1R,2S)-2-aminocyclohexyl]-[2-[[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoic acid has a molecular weight of 717.87 g/mol, XLogP of 7.59, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1R,2S)-2-aminocyclohexyl]-[2-[[3,3-diphenylpropyl-[(3-methoxycarbonylphenyl)carbamoyl]amino]methyl]prop-2-enyl]carbamoyl]amino]benzoic acid is sourced from PubChem (CID 69026514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).