trans-(1R,2R)-N-[(2S)-2-amino-2-cyclohexylethyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide

C30H34N2O — CID 118730169

IUPACtrans-(1R,2R)-N-[(2S)-2-amino-2-cyclohexylethyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide
SMILESN[C@H](CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccccc2)cc1)C1CCCCC1
InChIInChI=1S/C30H34N2O/c31-29(25-14-8-3-9-15-25)21-32(30(33)28-20-27(28)24-12-6-2-7-13-24)26-18-16-23(17-19-26)22-10-4-1-5-11-22/h1-2,4-7,10-13,16-19,25,27-29H,3,8-9,14-15,20-21,31H2/t27-,28+,29+/m0/s1
InChIKeyWRFDSTMXFPTYPP-ZGIBFIJWSA-N
MW438.62 g/mol
LogP6.40
Rot. Bonds7

About trans-(1R,2R)-N-[(2S)-2-amino-2-cyclohexylethyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-[(2S)-2-amino-2-cyclohexylethyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide (PubChem CID 118730169) has the molecular formula C30H34N2O and a molecular weight of 438.62 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(2S)-2-amino-2-cyclohexylethyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(2S)-2-amino-2-cyclohexylethyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide
PubChem CID118730169
Molecular FormulaC30H34N2O
Molecular Weight438.62 g/mol
Exact Mass438.27
IUPAC Nametrans-(1R,2R)-N-[(2S)-2-amino-2-cyclohexylethyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide
SMILESN[C@H](CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccccc2)cc1)C1CCCCC1
InChIInChI=1S/C30H34N2O/c31-29(25-14-8-3-9-15-25)21-32(30(33)28-20-27(28)24-12-6-2-7-13-24)26-18-16-23(17-19-26)22-10-4-1-5-11-22/h1-2,4-7,10-13,16-19,25,27-29H,3,8-9,14-15,20-21,31H2/t27-,28+,29+/m0/s1
InChIKeyWRFDSTMXFPTYPP-ZGIBFIJWSA-N
XLogP6.40
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.62
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(2S)-2-amino-2-cyclohexylethyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(2S)-2-amino-2-cyclohexylethyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide (CID 118730169) is trans-(1R,2R)-N-[(2S)-2-amino-2-cyclohexylethyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(2S)-2-amino-2-cyclohexylethyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(2S)-2-amino-2-cyclohexylethyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide is N[C@H](CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccccc2)cc1)C1CCCCC1.
What is the InChIKey of trans-(1R,2R)-N-[(2S)-2-amino-2-cyclohexylethyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide?
The InChIKey is WRFDSTMXFPTYPP-ZGIBFIJWSA-N. The full InChI is InChI=1S/C30H34N2O/c31-29(25-14-8-3-9-15-25)21-32(30(33)28-20-27(28)24-12-6-2-7-13-24)26-18-16-23(17-19-26)22-10-4-1-5-11-22/h1-2,4-7,10-13,16-19,25,27-29H,3,8-9,14-15,20-21,31H2/t27-,28+,29+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(2S)-2-amino-2-cyclohexylethyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(2S)-2-amino-2-cyclohexylethyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide has a molecular weight of 438.62 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(2S)-2-amino-2-cyclohexylethyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 118730169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).