trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-phenylcyclopropane-1-carboxamide

C29H34N2O2 — CID 118727660

IUPACtrans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-phenylcyclopropane-1-carboxamide
SMILESCOc1ccc(-c2ccc(N(C[C@@H](N)CC(C)C)C(=O)[C@@H]3C[C@H]3c3ccccc3)cc2)cc1
InChIInChI=1S/C29H34N2O2/c1-20(2)17-24(30)19-31(29(32)28-18-27(28)23-7-5-4-6-8-23)25-13-9-21(10-14-25)22-11-15-26(33-3)16-12-22/h4-16,20,24,27-28H,17-19,30H2,1-3H3/t24-,27-,28+/m0/s1
InChIKeyNTNKDUADGQBZEO-SAAIGDAKSA-N
MW442.60 g/mol
LogP5.87
Rot. Bonds9

About trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-phenylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 118727660) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID118727660
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Nametrans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-phenylcyclopropane-1-carboxamide
SMILESCOc1ccc(-c2ccc(N(C[C@@H](N)CC(C)C)C(=O)[C@@H]3C[C@H]3c3ccccc3)cc2)cc1
InChIInChI=1S/C29H34N2O2/c1-20(2)17-24(30)19-31(29(32)28-18-27(28)23-7-5-4-6-8-23)25-13-9-21(10-14-25)22-11-15-26(33-3)16-12-22/h4-16,20,24,27-28H,17-19,30H2,1-3H3/t24-,27-,28+/m0/s1
InChIKeyNTNKDUADGQBZEO-SAAIGDAKSA-N
XLogP5.87
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-phenylcyclopropane-1-carboxamide with MolForge

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Related Compounds

W54011
CID 5311122
Meppep
CID 25107855
Succinamide peptidomimetic, 34
CID 11203484
(2S)-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(4-phenylphenyl)formamido]propanamide
CID 11306593
(2S)-4-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]butanamide
CID 23648314
(2S)-3-(4-methoxyphenyl)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]propanamide
CID 23648322
(2S)-3-(4-acetamidophenyl)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]propanamide
CID 23648323
(2S)-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-phenylphenyl)formamido]propanamide
CID 23648334
1-(4-fluorophenyl)-3-[(3S,4R)-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 118132866
(2S)-2-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]acetamide
CID 23648312
(2S)-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]propanamide
CID 23648313
N-(4-amino-4''-methoxybiphenyl-3-yl)benzamide
CID 46887379

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-phenylcyclopropane-1-carboxamide (CID 118727660) is trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-phenylcyclopropane-1-carboxamide is COc1ccc(-c2ccc(N(C[C@@H](N)CC(C)C)C(=O)[C@@H]3C[C@H]3c3ccccc3)cc2)cc1.
What is the InChIKey of trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is NTNKDUADGQBZEO-SAAIGDAKSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-20(2)17-24(30)19-31(29(32)28-18-27(28)23-7-5-4-6-8-23)25-13-9-21(10-14-25)22-11-15-26(33-3)16-12-22/h4-16,20,24,27-28H,17-19,30H2,1-3H3/t24-,27-,28+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-phenylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 442.60 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 118727660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).