trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[(N-[2-methoxyethyl(methyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide

C33H40N4O4 — CID 59111406

About trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[(N-[2-methoxyethyl(methyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[(N-[2-methoxyethyl(methyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 59111406) has the molecular formula C33H40N4O4 and a molecular weight of 556.71 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[(N-[2-methoxyethyl(methyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[(N-[2-methoxyethyl(methyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide
• PubChem CID: 59111406
• Molecular Formula: C33H40N4O4
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.30
• IUPAC Name: trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[(N-[2-methoxyethyl(methyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide
• SMILES: COCCN(C)C(=O)N(Cc1ccc([C@@H]2CCCC[C@H]2C(=O)N[C@H](C(N)=O)c2ccccc2)cc1)c1ccccc1
• InChI: InChI=1S/C33H40N4O4/c1-36(21-22-41-2)33(40)37(27-13-7-4-8-14-27)23-24-17-19-25(20-18-24)28-15-9-10-16-29(28)32(39)35-30(31(34)38)26-11-5-3-6-12-26/h3-8,11-14,17-20,28-30H,9-10,15-16,21-23H2,1-2H3,(H2,34,38)(H,35,39)/t28-,29+,30-/m0/s1
• InChIKey: QDNNWZQBWLTMGO-JBOQNHBVSA-N
• XLogP: 5.01
• TPSA: 104.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[(N-[2-methoxyethyl(methyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide (CID 59111406) is trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[(N-[2-methoxyethyl(methyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide.

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

The canonical SMILES for trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[(N-[2-methoxyethyl(methyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide is COCCN(C)C(=O)N(Cc1ccc([C@@H]2CCCC[C@H]2C(=O)N[C@H](C(N)=O)c2ccccc2)cc1)c1ccccc1.

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

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

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

trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[(N-[2-methoxyethyl(methyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 556.71 g/mol, XLogP of 5.01, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[(N-[2-methoxyethyl(methyl)carbamoyl]anilino)methyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 59111406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).