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

C27H34N4O4 — CID 59992087

IUPACtrans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C(=O)N2CCN([C@@H]3CCCC[C@H]3C(=O)N[C@H](C(N)=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H34N4O4/c1-35-21-13-11-20(12-14-21)27(34)31-17-15-30(16-18-31)23-10-6-5-9-22(23)26(33)29-24(25(28)32)19-7-3-2-4-8-19/h2-4,7-8,11-14,22-24H,5-6,9-10,15-18H2,1H3,(H2,28,32)(H,29,33)/t22-,23-,24+/m1/s1
InChIKeyKTPGGCBGCNRSJC-SMIHKQSGSA-N
MW478.59 g/mol
LogP2.35
Rot. Bonds7

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

trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide (PubChem CID 59992087) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide
PubChem CID59992087
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Nametrans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C(=O)N2CCN([C@@H]3CCCC[C@H]3C(=O)N[C@H](C(N)=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C27H34N4O4/c1-35-21-13-11-20(12-14-21)27(34)31-17-15-30(16-18-31)23-10-6-5-9-22(23)26(33)29-24(25(28)32)19-7-3-2-4-8-19/h2-4,7-8,11-14,22-24H,5-6,9-10,15-18H2,1H3,(H2,28,32)(H,29,33)/t22-,23-,24+/m1/s1
InChIKeyKTPGGCBGCNRSJC-SMIHKQSGSA-N
XLogP2.35
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide (CID 59992087) is trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-methoxybenzoyl)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-(4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide is COc1ccc(C(=O)N2CCN([C@@H]3CCCC[C@H]3C(=O)N[C@H](C(N)=O)c3ccccc3)CC2)cc1.
What is the InChIKey of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide?
The InChIKey is KTPGGCBGCNRSJC-SMIHKQSGSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-35-21-13-11-20(12-14-21)27(34)31-17-15-30(16-18-31)23-10-6-5-9-22(23)26(33)29-24(25(28)32)19-7-3-2-4-8-19/h2-4,7-8,11-14,22-24H,5-6,9-10,15-18H2,1H3,(H2,28,32)(H,29,33)/t22-,23-,24+/m1/s1.
What are the key properties of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide has a molecular weight of 478.59 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-(4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 59992087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).