trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-phenylcyclopropane-1-carboxamide

C29H34N2O2 — CID 118727677

IUPACtrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-phenylcyclopropane-1-carboxamide
SMILESCC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H34N2O2/c1-4-20(2)28(30)19-31(29(32)27-18-26(27)23-8-6-5-7-9-23)24-14-10-21(11-15-24)22-12-16-25(33-3)17-13-22/h5-17,20,26-28H,4,18-19,30H2,1-3H3/t20-,26-,27+,28+/m0/s1
InChIKeyRFAXLXUAAUREOI-JQAQQEILSA-N
MW442.60 g/mol
LogP5.87
Rot. Bonds9

About trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-phenylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 118727677) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID118727677
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Nametrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-phenylcyclopropane-1-carboxamide
SMILESCC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H34N2O2/c1-4-20(2)28(30)19-31(29(32)27-18-26(27)23-8-6-5-7-9-23)24-14-10-21(11-15-24)22-12-16-25(33-3)17-13-22/h5-17,20,26-28H,4,18-19,30H2,1-3H3/t20-,26-,27+,28+/m0/s1
InChIKeyRFAXLXUAAUREOI-JQAQQEILSA-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

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Related Compounds

W54011
CID 5311122
Meppep
CID 25107855
Succinamide peptidomimetic, 34
CID 11203484
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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,3S)-2-amino-3-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-phenylcyclopropane-1-carboxamide (CID 118727677) is trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-phenylcyclopropane-1-carboxamide is CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(OC)cc2)cc1.
What is the InChIKey of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is RFAXLXUAAUREOI-JQAQQEILSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-4-20(2)28(30)19-31(29(32)27-18-26(27)23-8-6-5-7-9-23)24-14-10-21(11-15-24)22-12-16-25(33-3)17-13-22/h5-17,20,26-28H,4,18-19,30H2,1-3H3/t20-,26-,27+,28+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-phenylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(2S,3S)-2-amino-3-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,3S)-2-amino-3-methylpentyl]-N-[4-(4-methoxyphenyl)phenyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 118727677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).