3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-butoxycarbonylphenyl)carbamoyl-(cyclohexylmethyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-tert-butylcyclohexyl)-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-methylcyclohexyl)-[(4-phenylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid

C129H154F6N12O20 — CID 161412210

IUPAC3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-butoxycarbonylphenyl)carbamoyl-(cyclohexylmethyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-tert-butylcyclohexyl)-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-methylcyclohexyl)-[(4-phenylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)CC1.CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.CC1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(-c3ccccc3)cc2)CC1.CCCCOC(=O)c1ccc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)O)cc2)CC2CCCCC2)cc1
InChIInChI=1S/C38H45N3O6.C31H35N3O4.C30H35F6N3O4.C30H39N3O6/c1-38(2,3)27-16-18-28(19-17-27)41(23-25-12-14-26(15-13-25)36(45)39-21-20-35(43)44)34(42)22-40-37(46)47-24-33-31-10-6-4-8-29(31)30-9-5-7-11-32(30)33;1-22-7-17-28(18-8-22)34(21-23-9-11-26(12-10-23)30(37)32-20-19-29(35)36)31(38)33-27-15-13-25(14-16-27)24-5-3-2-4-6-24;1-28(2,3)20-8-10-24(11-9-20)39(17-18-4-6-19(7-5-18)26(42)37-13-12-25(40)41)27(43)38-23-15-21(29(31,32)33)14-22(16-23)30(34,35)36;1-2-3-19-39-29(37)25-13-15-26(16-14-25)32-30(38)33(20-22-7-5-4-6-8-22)21-23-9-11-24(12-10-23)28(36)31-18-17-27(34)35/h4-15,27-28,33H,16-24H2,1-3H3,(H,39,45)(H,40,46)(H,43,44);2-6,9-16,22,28H,7-8,17-21H2,1H3,(H,32,37)(H,33,38)(H,35,36);4-7,14-16,20,24H,8-13,17H2,1-3H3,(H,37,42)(H,38,43)(H,40,41);9-16,22H,2-8,17-21H2,1H3,(H,31,36)(H,32,38)(H,34,35)
InChIKeyVVPQRSKCEHQBLZ-UHFFFAOYSA-N
MW2306.70 g/mol
LogP25.56
Rot. Bonds41

About 3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-butoxycarbonylphenyl)carbamoyl-(cyclohexylmethyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-tert-butylcyclohexyl)-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-methylcyclohexyl)-[(4-phenylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-butoxycarbonylphenyl)carbamoyl-(cyclohexylmethyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-tert-butylcyclohexyl)-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-methylcyclohexyl)-[(4-phenylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 161412210) has the molecular formula C129H154F6N12O20 and a molecular weight of 2306.70 g/mol. Its IUPAC name is 3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-butoxycarbonylphenyl)carbamoyl-(cyclohexylmethyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-tert-butylcyclohexyl)-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-methylcyclohexyl)-[(4-phenylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-butoxycarbonylphenyl)carbamoyl-(cyclohexylmethyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-tert-butylcyclohexyl)-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-methylcyclohexyl)-[(4-phenylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
PubChem CID161412210
Molecular FormulaC129H154F6N12O20
Molecular Weight2306.70 g/mol
Exact Mass2305.13
IUPAC Name3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-butoxycarbonylphenyl)carbamoyl-(cyclohexylmethyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-tert-butylcyclohexyl)-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-methylcyclohexyl)-[(4-phenylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)CC1.CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.CC1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(-c3ccccc3)cc2)CC1.CCCCOC(=O)c1ccc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)O)cc2)CC2CCCCC2)cc1
InChIInChI=1S/C38H45N3O6.C31H35N3O4.C30H35F6N3O4.C30H39N3O6/c1-38(2,3)27-16-18-28(19-17-27)41(23-25-12-14-26(15-13-25)36(45)39-21-20-35(43)44)34(42)22-40-37(46)47-24-33-31-10-6-4-8-29(31)30-9-5-7-11-32(30)33;1-22-7-17-28(18-8-22)34(21-23-9-11-26(12-10-23)30(37)32-20-19-29(35)36)31(38)33-27-15-13-25(14-16-27)24-5-3-2-4-6-24;1-28(2,3)20-8-10-24(11-9-20)39(17-18-4-6-19(7-5-18)26(42)37-13-12-25(40)41)27(43)38-23-15-21(29(31,32)33)14-22(16-23)30(34,35)36;1-2-3-19-39-29(37)25-13-15-26(16-14-25)32-30(38)33(20-22-7-5-4-6-8-22)21-23-9-11-24(12-10-23)28(36)31-18-17-27(34)35/h4-15,27-28,33H,16-24H2,1-3H3,(H,39,45)(H,40,46)(H,43,44);2-6,9-16,22,28H,7-8,17-21H2,1H3,(H,32,37)(H,33,38)(H,35,36);4-7,14-16,20,24H,8-13,17H2,1-3H3,(H,37,42)(H,38,43)(H,40,41);9-16,22H,2-8,17-21H2,1H3,(H,31,36)(H,32,38)(H,34,35)
InChIKeyVVPQRSKCEHQBLZ-UHFFFAOYSA-N
XLogP25.56
TPSA447.56 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds41
Heavy Atoms167
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002306.70
LogP ≤ 525.56
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-butoxycarbonylphenyl)carbamoyl-(cyclohexylmethyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-tert-butylcyclohexyl)-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-methylcyclohexyl)-[(4-phenylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-butoxycarbonylphenyl)carbamoyl-(cyclohexylmethyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-tert-butylcyclohexyl)-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-methylcyclohexyl)-[(4-phenylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-butoxycarbonylphenyl)carbamoyl-(cyclohexylmethyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-tert-butylcyclohexyl)-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-methylcyclohexyl)-[(4-phenylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid (CID 161412210) is 3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-butoxycarbonylphenyl)carbamoyl-(cyclohexylmethyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-tert-butylcyclohexyl)-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-methylcyclohexyl)-[(4-phenylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-butoxycarbonylphenyl)carbamoyl-(cyclohexylmethyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-tert-butylcyclohexyl)-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-methylcyclohexyl)-[(4-phenylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-butoxycarbonylphenyl)carbamoyl-(cyclohexylmethyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-tert-butylcyclohexyl)-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-methylcyclohexyl)-[(4-phenylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid is CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)CC1.CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.CC1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(-c3ccccc3)cc2)CC1.CCCCOC(=O)c1ccc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)O)cc2)CC2CCCCC2)cc1.
What is the InChIKey of 3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-butoxycarbonylphenyl)carbamoyl-(cyclohexylmethyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-tert-butylcyclohexyl)-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-methylcyclohexyl)-[(4-phenylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is VVPQRSKCEHQBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N3O6.C31H35N3O4.C30H35F6N3O4.C30H39N3O6/c1-38(2,3)27-16-18-28(19-17-27)41(23-25-12-14-26(15-13-25)36(45)39-21-20-35(43)44)34(42)22-40-37(46)47-24-33-31-10-6-4-8-29(31)30-9-5-7-11-32(30)33;1-22-7-17-28(18-8-22)34(21-23-9-11-26(12-10-23)30(37)32-20-19-29(35)36)31(38)33-27-15-13-25(14-16-27)24-5-3-2-4-6-24;1-28(2,3)20-8-10-24(11-9-20)39(17-18-4-6-19(7-5-18)26(42)37-13-12-25(40)41)27(43)38-23-15-21(29(31,32)33)14-22(16-23)30(34,35)36;1-2-3-19-39-29(37)25-13-15-26(16-14-25)32-30(38)33(20-22-7-5-4-6-8-22)21-23-9-11-24(12-10-23)28(36)31-18-17-27(34)35/h4-15,27-28,33H,16-24H2,1-3H3,(H,39,45)(H,40,46)(H,43,44);2-6,9-16,22,28H,7-8,17-21H2,1H3,(H,32,37)(H,33,38)(H,35,36);4-7,14-16,20,24H,8-13,17H2,1-3H3,(H,37,42)(H,38,43)(H,40,41);9-16,22H,2-8,17-21H2,1H3,(H,31,36)(H,32,38)(H,34,35).
What are the key properties of 3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-butoxycarbonylphenyl)carbamoyl-(cyclohexylmethyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-tert-butylcyclohexyl)-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-methylcyclohexyl)-[(4-phenylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-butoxycarbonylphenyl)carbamoyl-(cyclohexylmethyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-tert-butylcyclohexyl)-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-methylcyclohexyl)-[(4-phenylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 2306.70 g/mol, XLogP of 25.56, 41 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-butoxycarbonylphenyl)carbamoyl-(cyclohexylmethyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-tert-butylcyclohexyl)-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-methylcyclohexyl)-[(4-phenylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 161412210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).