trans-(1R,2R)-N-[(2S)-2-amino-3-methylbutyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide

C27H30N2O — CID 118727605

IUPACtrans-(1R,2R)-N-[(2S)-2-amino-3-methylbutyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide
SMILESCC(C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H30N2O/c1-19(2)26(28)18-29(27(30)25-17-24(25)22-11-7-4-8-12-22)23-15-13-21(14-16-23)20-9-5-3-6-10-20/h3-16,19,24-26H,17-18,28H2,1-2H3/t24-,25+,26+/m0/s1
InChIKeyOCYQLUVTMWIEFI-JIMJEQGWSA-N
MW398.55 g/mol
LogP5.47
Rot. Bonds7

About trans-(1R,2R)-N-[(2S)-2-amino-3-methylbutyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-[(2S)-2-amino-3-methylbutyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide (PubChem CID 118727605) has the molecular formula C27H30N2O and a molecular weight of 398.55 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(2S)-2-amino-3-methylbutyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(2S)-2-amino-3-methylbutyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide
PubChem CID118727605
Molecular FormulaC27H30N2O
Molecular Weight398.55 g/mol
Exact Mass398.24
IUPAC Nametrans-(1R,2R)-N-[(2S)-2-amino-3-methylbutyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide
SMILESCC(C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H30N2O/c1-19(2)26(28)18-29(27(30)25-17-24(25)22-11-7-4-8-12-22)23-15-13-21(14-16-23)20-9-5-3-6-10-20/h3-16,19,24-26H,17-18,28H2,1-2H3/t24-,25+,26+/m0/s1
InChIKeyOCYQLUVTMWIEFI-JIMJEQGWSA-N
XLogP5.47
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.47
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-3-methylbutyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(2S)-2-amino-3-methylbutyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide (CID 118727605) is trans-(1R,2R)-N-[(2S)-2-amino-3-methylbutyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(2S)-2-amino-3-methylbutyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(2S)-2-amino-3-methylbutyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide is CC(C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of trans-(1R,2R)-N-[(2S)-2-amino-3-methylbutyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide?
The InChIKey is OCYQLUVTMWIEFI-JIMJEQGWSA-N. The full InChI is InChI=1S/C27H30N2O/c1-19(2)26(28)18-29(27(30)25-17-24(25)22-11-7-4-8-12-22)23-15-13-21(14-16-23)20-9-5-3-6-10-20/h3-16,19,24-26H,17-18,28H2,1-2H3/t24-,25+,26+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(2S)-2-amino-3-methylbutyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(2S)-2-amino-3-methylbutyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide has a molecular weight of 398.55 g/mol, XLogP of 5.47, 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-3-methylbutyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 118727605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).