trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide;trans-(1S,2S)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide

C38H56N8O4 — CID 159017930

IUPACtrans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide;trans-(1S,2S)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide
SMILESNC(=O)[C@@H](NC(=O)[C@@H]1CCCC[C@H]1N1CCNCC1)c1ccccc1.NC(=O)[C@@H](NC(=O)[C@H]1CCCC[C@@H]1N1CCNCC1)c1ccccc1
InChIInChI=1S/2C19H28N4O2/c2*20-18(24)17(14-6-2-1-3-7-14)22-19(25)15-8-4-5-9-16(15)23-12-10-21-11-13-23/h2*1-3,6-7,15-17,21H,4-5,8-13H2,(H2,20,24)(H,22,25)/t15-,16-,17+;15-,16-,17-/m10/s1
InChIKeyJTIBBGKXBHYWKF-GBERUDRHSA-N
MW688.92 g/mol
LogP1.59
Rot. Bonds10

About trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide;trans-(1S,2S)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide

trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide;trans-(1S,2S)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide (PubChem CID 159017930) has the molecular formula C38H56N8O4 and a molecular weight of 688.92 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide;trans-(1S,2S)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide;trans-(1S,2S)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide
PubChem CID159017930
Molecular FormulaC38H56N8O4
Molecular Weight688.92 g/mol
Exact Mass688.44
IUPAC Nametrans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide;trans-(1S,2S)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide
SMILESNC(=O)[C@@H](NC(=O)[C@@H]1CCCC[C@H]1N1CCNCC1)c1ccccc1.NC(=O)[C@@H](NC(=O)[C@H]1CCCC[C@@H]1N1CCNCC1)c1ccccc1
InChIInChI=1S/2C19H28N4O2/c2*20-18(24)17(14-6-2-1-3-7-14)22-19(25)15-8-4-5-9-16(15)23-12-10-21-11-13-23/h2*1-3,6-7,15-17,21H,4-5,8-13H2,(H2,20,24)(H,22,25)/t15-,16-,17+;15-,16-,17-/m10/s1
InChIKeyJTIBBGKXBHYWKF-GBERUDRHSA-N
XLogP1.59
TPSA174.92 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.92
LogP ≤ 51.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide;trans-(1S,2S)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide with MolForge

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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-piperazin-1-ylcyclohexane-1-carboxamide;trans-(1S,2S)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide;trans-(1S,2S)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide (CID 159017930) is trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide;trans-(1S,2S)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide;trans-(1S,2S)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide;trans-(1S,2S)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide is NC(=O)[C@@H](NC(=O)[C@@H]1CCCC[C@H]1N1CCNCC1)c1ccccc1.NC(=O)[C@@H](NC(=O)[C@H]1CCCC[C@@H]1N1CCNCC1)c1ccccc1.
What is the InChIKey of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide;trans-(1S,2S)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide?
The InChIKey is JTIBBGKXBHYWKF-GBERUDRHSA-N. The full InChI is InChI=1S/2C19H28N4O2/c2*20-18(24)17(14-6-2-1-3-7-14)22-19(25)15-8-4-5-9-16(15)23-12-10-21-11-13-23/h2*1-3,6-7,15-17,21H,4-5,8-13H2,(H2,20,24)(H,22,25)/t15-,16-,17+;15-,16-,17-/m10/s1.
What are the key properties of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide;trans-(1S,2S)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide?
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide;trans-(1S,2S)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide has a molecular weight of 688.92 g/mol, XLogP of 1.59, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide;trans-(1S,2S)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 159017930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).