N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide

C33H40N4O4 — CID 163918401

About N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide

N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 163918401) has the molecular formula C33H40N4O4 and a molecular weight of 556.71 g/mol. Its IUPAC name is N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide
• PubChem CID: 163918401
• Molecular Formula: C33H40N4O4
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.30
• IUPAC Name: N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide
• SMILES: CCN(CCO)C(=O)N(Cc1ccc(C2CCCCC2C(=O)N[C@H](C(N)=O)c2ccccc2)cc1)c1ccccc1
• InChI: InChI=1S/C33H40N4O4/c1-2-36(21-22-38)33(41)37(27-13-7-4-8-14-27)23-24-17-19-25(20-18-24)28-15-9-10-16-29(28)32(40)35-30(31(34)39)26-11-5-3-6-12-26/h3-8,11-14,17-20,28-30,38H,2,9-10,15-16,21-23H2,1H3,(H2,34,39)(H,35,40)/t28?,29?,30-/m0/s1
• InChIKey: QYHIXQNKHYFZHJ-DSNFFHCTSA-N
• XLogP: 4.74
• TPSA: 115.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide?

The IUPAC name of N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide (CID 163918401) is N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide?

The canonical SMILES for N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide is CCN(CCO)C(=O)N(Cc1ccc(C2CCCCC2C(=O)N[C@H](C(N)=O)c2ccccc2)cc1)c1ccccc1.

What is the InChIKey of N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide?

The InChIKey is QYHIXQNKHYFZHJ-DSNFFHCTSA-N. The full InChI is InChI=1S/C33H40N4O4/c1-2-36(21-22-38)33(41)37(27-13-7-4-8-14-27)23-24-17-19-25(20-18-24)28-15-9-10-16-29(28)32(40)35-30(31(34)39)26-11-5-3-6-12-26/h3-8,11-14,17-20,28-30,38H,2,9-10,15-16,21-23H2,1H3,(H2,34,39)(H,35,40)/t28?,29?,30-/m0/s1.

What are the key properties of N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide?

N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 556.71 g/mol, XLogP of 4.74, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[(N-[ethyl(2-hydroxyethyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 163918401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).