trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide

C29H38N4O6 — CID 59992058

About trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide (PubChem CID 59992058) has the molecular formula C29H38N4O6 and a molecular weight of 538.65 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide
• PubChem CID: 59992058
• Molecular Formula: C29H38N4O6
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.28
• IUPAC Name: trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide
• SMILES: COc1cc(C(=O)N2CCN([C@@H]3CCCC[C@H]3C(=O)N[C@H](C(N)=O)c3ccccc3)CC2)cc(OC)c1OC
• InChI: InChI=1S/C29H38N4O6/c1-37-23-17-20(18-24(38-2)26(23)39-3)29(36)33-15-13-32(14-16-33)22-12-8-7-11-21(22)28(35)31-25(27(30)34)19-9-5-4-6-10-19/h4-6,9-10,17-18,21-22,25H,7-8,11-16H2,1-3H3,(H2,30,34)(H,31,35)/t21-,22-,25+/m1/s1
• InChIKey: QDFMYYSAUSZOPT-RQTOMXEWSA-N
• XLogP: 2.37
• TPSA: 123.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide (CID 59992058) is trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide is COc1cc(C(=O)N2CCN([C@@H]3CCCC[C@H]3C(=O)N[C@H](C(N)=O)c3ccccc3)CC2)cc(OC)c1OC.

What is the InChIKey of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide?

The InChIKey is QDFMYYSAUSZOPT-RQTOMXEWSA-N. The full InChI is InChI=1S/C29H38N4O6/c1-37-23-17-20(18-24(38-2)26(23)39-3)29(36)33-15-13-32(14-16-33)22-12-8-7-11-21(22)28(35)31-25(27(30)34)19-9-5-4-6-10-19/h4-6,9-10,17-18,21-22,25H,7-8,11-16H2,1-3H3,(H2,30,34)(H,31,35)/t21-,22-,25+/m1/s1.

What are the key properties of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide?

trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide has a molecular weight of 538.65 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 59992058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).