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

C30H34N2O2 — CID 118730166

IUPACtrans-(1R,2R)-N-[(2S,3S)-2-acetamido-3-methylpentyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide
SMILESCC[C@H](C)[C@@H](CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccccc2)cc1)NC(C)=O
InChIInChI=1S/C30H34N2O2/c1-4-21(2)29(31-22(3)33)20-32(30(34)28-19-27(28)25-13-9-6-10-14-25)26-17-15-24(16-18-26)23-11-7-5-8-12-23/h5-18,21,27-29H,4,19-20H2,1-3H3,(H,31,33)/t21-,27-,28+,29+/m0/s1
InChIKeyJGCSUNNEQARNBC-AGMJPXHESA-N
MW454.61 g/mol
LogP6.04
Rot. Bonds9

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

trans-(1R,2R)-N-[(2S,3S)-2-acetamido-3-methylpentyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide (PubChem CID 118730166) has the molecular formula C30H34N2O2 and a molecular weight of 454.61 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(2S,3S)-2-acetamido-3-methylpentyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(2S,3S)-2-acetamido-3-methylpentyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide
PubChem CID118730166
Molecular FormulaC30H34N2O2
Molecular Weight454.61 g/mol
Exact Mass454.26
IUPAC Nametrans-(1R,2R)-N-[(2S,3S)-2-acetamido-3-methylpentyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide
SMILESCC[C@H](C)[C@@H](CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccccc2)cc1)NC(C)=O
InChIInChI=1S/C30H34N2O2/c1-4-21(2)29(31-22(3)33)20-32(30(34)28-19-27(28)25-13-9-6-10-14-25)26-17-15-24(16-18-26)23-11-7-5-8-12-23/h5-18,21,27-29H,4,19-20H2,1-3H3,(H,31,33)/t21-,27-,28+,29+/m0/s1
InChIKeyJGCSUNNEQARNBC-AGMJPXHESA-N
XLogP6.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.04
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,3S)-2-acetamido-3-methylpentyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(2S,3S)-2-acetamido-3-methylpentyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide (CID 118730166) is trans-(1R,2R)-N-[(2S,3S)-2-acetamido-3-methylpentyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(2S,3S)-2-acetamido-3-methylpentyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(2S,3S)-2-acetamido-3-methylpentyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide is CC[C@H](C)[C@@H](CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccccc2)cc1)NC(C)=O.
What is the InChIKey of trans-(1R,2R)-N-[(2S,3S)-2-acetamido-3-methylpentyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide?
The InChIKey is JGCSUNNEQARNBC-AGMJPXHESA-N. The full InChI is InChI=1S/C30H34N2O2/c1-4-21(2)29(31-22(3)33)20-32(30(34)28-19-27(28)25-13-9-6-10-14-25)26-17-15-24(16-18-26)23-11-7-5-8-12-23/h5-18,21,27-29H,4,19-20H2,1-3H3,(H,31,33)/t21-,27-,28+,29+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(2S,3S)-2-acetamido-3-methylpentyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(2S,3S)-2-acetamido-3-methylpentyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide has a molecular weight of 454.61 g/mol, XLogP of 6.04, 9 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,3S)-2-acetamido-3-methylpentyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 118730166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).