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

C27H36N4O3 — CID 59111393

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

trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[dimethylcarbamoyl(ethyl)amino]methyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 59111393) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[dimethylcarbamoyl(ethyl)amino]methyl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[dimethylcarbamoyl(ethyl)amino]methyl]phenyl]cyclohexane-1-carboxamide
• PubChem CID: 59111393
• Molecular Formula: C27H36N4O3
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.28
• IUPAC Name: trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[dimethylcarbamoyl(ethyl)amino]methyl]phenyl]cyclohexane-1-carboxamide
• SMILES: CCN(Cc1ccc([C@@H]2CCCC[C@H]2C(=O)N[C@H](C(N)=O)c2ccccc2)cc1)C(=O)N(C)C
• InChI: InChI=1S/C27H36N4O3/c1-4-31(27(34)30(2)3)18-19-14-16-20(17-15-19)22-12-8-9-13-23(22)26(33)29-24(25(28)32)21-10-6-5-7-11-21/h5-7,10-11,14-17,22-24H,4,8-9,12-13,18H2,1-3H3,(H2,28,32)(H,29,33)/t22-,23+,24-/m0/s1
• InChIKey: OKOWHFDEKUPMTM-VXNXHJTFSA-N
• XLogP: 3.81
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[dimethylcarbamoyl(ethyl)amino]methyl]phenyl]cyclohexane-1-carboxamide (CID 59111393) is trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[dimethylcarbamoyl(ethyl)amino]methyl]phenyl]cyclohexane-1-carboxamide.

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

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

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

The InChIKey is OKOWHFDEKUPMTM-VXNXHJTFSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-4-31(27(34)30(2)3)18-19-14-16-20(17-15-19)22-12-8-9-13-23(22)26(33)29-24(25(28)32)21-10-6-5-7-11-21/h5-7,10-11,14-17,22-24H,4,8-9,12-13,18H2,1-3H3,(H2,28,32)(H,29,33)/t22-,23+,24-/m0/s1.

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

trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[dimethylcarbamoyl(ethyl)amino]methyl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 464.61 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 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-[[dimethylcarbamoyl(ethyl)amino]methyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 59111393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).