(2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid;N-cyclohexylcyclohexanamine;methyl (2S)-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]-3-(4-phenylmethoxyphenyl)propanoate

C68H79N3O8 — CID 173304559

About (2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid;N-cyclohexylcyclohexanamine;methyl (2S)-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]-3-(4-phenylmethoxyphenyl)propanoate

(2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid;N-cyclohexylcyclohexanamine;methyl (2S)-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 173304559) has the molecular formula C68H79N3O8 and a molecular weight of 1066.39 g/mol. Its IUPAC name is (2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid;N-cyclohexylcyclohexanamine;methyl (2S)-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

• Compound Name: (2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid;N-cyclohexylcyclohexanamine;methyl (2S)-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]-3-(4-phenylmethoxyphenyl)propanoate
• PubChem CID: 173304559
• Molecular Formula: C68H79N3O8
• Molecular Weight: 1066.39 g/mol
• Exact Mass: 1065.59
• IUPAC Name: (2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid;N-cyclohexylcyclohexanamine;methyl (2S)-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]-3-(4-phenylmethoxyphenyl)propanoate
• SMILES: C1CCC(NC2CCCCC2)CC1.COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(C)=CC(=O)c1ccccc1.O=C(C1=C(N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)CCCC1)c1ccccc1
• InChI: InChI=1S/C29H29NO4.C27H27NO4.C12H23N/c31-28(23-11-5-2-6-12-23)25-13-7-8-14-26(25)30-27(29(32)33)19-21-15-17-24(18-16-21)34-20-22-9-3-1-4-10-22;1-20(17-26(29)23-11-7-4-8-12-23)28-25(27(30)31-2)18-21-13-15-24(16-14-21)32-19-22-9-5-3-6-10-22;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-6,9-12,15-18,27,30H,7-8,13-14,19-20H2,(H,32,33);3-17,25,28H,18-19H2,1-2H3;11-13H,1-10H2/t27-;25-;/m00./s1
• InChIKey: LVWLZRMEJQZWLE-UXNGFDBPSA-N
• XLogP: 13.53
• TPSA: 152.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1066.39
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid;N-cyclohexylcyclohexanamine;methyl (2S)-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]-3-(4-phenylmethoxyphenyl)propanoate?

The IUPAC name of (2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid;N-cyclohexylcyclohexanamine;methyl (2S)-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]-3-(4-phenylmethoxyphenyl)propanoate (CID 173304559) is (2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid;N-cyclohexylcyclohexanamine;methyl (2S)-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]-3-(4-phenylmethoxyphenyl)propanoate.

What is the SMILES notation for (2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid;N-cyclohexylcyclohexanamine;methyl (2S)-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]-3-(4-phenylmethoxyphenyl)propanoate?

The canonical SMILES for (2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid;N-cyclohexylcyclohexanamine;methyl (2S)-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]-3-(4-phenylmethoxyphenyl)propanoate is C1CCC(NC2CCCCC2)CC1.COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(C)=CC(=O)c1ccccc1.O=C(C1=C(N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)CCCC1)c1ccccc1.

What is the InChIKey of (2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid;N-cyclohexylcyclohexanamine;methyl (2S)-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]-3-(4-phenylmethoxyphenyl)propanoate?

The InChIKey is LVWLZRMEJQZWLE-UXNGFDBPSA-N. The full InChI is InChI=1S/C29H29NO4.C27H27NO4.C12H23N/c31-28(23-11-5-2-6-12-23)25-13-7-8-14-26(25)30-27(29(32)33)19-21-15-17-24(18-16-21)34-20-22-9-3-1-4-10-22;1-20(17-26(29)23-11-7-4-8-12-23)28-25(27(30)31-2)18-21-13-15-24(16-14-21)32-19-22-9-5-3-6-10-22;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-6,9-12,15-18,27,30H,7-8,13-14,19-20H2,(H,32,33);3-17,25,28H,18-19H2,1-2H3;11-13H,1-10H2/t27-;25-;/m00./s1.

What are the key properties of (2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid;N-cyclohexylcyclohexanamine;methyl (2S)-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]-3-(4-phenylmethoxyphenyl)propanoate?

(2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid;N-cyclohexylcyclohexanamine;methyl (2S)-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 1066.39 g/mol, XLogP of 13.53, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-benzoylcyclohexen-1-yl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid;N-cyclohexylcyclohexanamine;methyl (2S)-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 173304559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).