methyl 2-[[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-phenylpropanoate

C38H47N3O6 — CID 11377212

About methyl 2-[[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-phenylpropanoate

methyl 2-[[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-phenylpropanoate (PubChem CID 11377212) has the molecular formula C38H47N3O6 and a molecular weight of 641.81 g/mol. Its IUPAC name is methyl 2-[[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-phenylpropanoate
• PubChem CID: 11377212
• Molecular Formula: C38H47N3O6
• Molecular Weight: 641.81 g/mol
• Exact Mass: 641.35
• IUPAC Name: methyl 2-[[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-phenylpropanoate
• SMILES: COC(=O)C(Cc1ccccc1)N(C(=O)c1ccccc1NC(=O)OC(C)(C)C)C(CCc1ccccc1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C38H47N3O6/c1-38(2,3)47-37(45)40-31-23-15-14-22-30(31)35(43)41(33(36(44)46-4)26-28-18-10-6-11-19-28)32(25-24-27-16-8-5-9-17-27)34(42)39-29-20-12-7-13-21-29/h5-6,8-11,14-19,22-23,29,32-33H,7,12-13,20-21,24-26H2,1-4H3,(H,39,42)(H,40,45)
• InChIKey: ZXUONLFMHWPGAZ-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.81
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl 2-[[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-phenylpropanoate (CID 11377212) is methyl 2-[[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl 2-[[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl 2-[[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)N(C(=O)c1ccccc1NC(=O)OC(C)(C)C)C(CCc1ccccc1)C(=O)NC1CCCCC1.

What is the InChIKey of methyl 2-[[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-phenylpropanoate?

The InChIKey is ZXUONLFMHWPGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N3O6/c1-38(2,3)47-37(45)40-31-23-15-14-22-30(31)35(43)41(33(36(44)46-4)26-28-18-10-6-11-19-28)32(25-24-27-16-8-5-9-17-27)34(42)39-29-20-12-7-13-21-29/h5-6,8-11,14-19,22-23,29,32-33H,7,12-13,20-21,24-26H2,1-4H3,(H,39,42)(H,40,45).

What are the key properties of methyl 2-[[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-phenylpropanoate?

methyl 2-[[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-phenylpropanoate has a molecular weight of 641.81 g/mol, XLogP of 6.71, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 11377212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).