trans-(1R,2R)-N-[(2S)-2-amino-3-methylbutyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride

C29H36ClN3O — CID 155516531

IUPACtrans-(1R,2R)-N-[(2S)-2-amino-3-methylbutyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride
SMILESCCCc1ccc(-c2ccc(N(C[C@@H](N)C(C)C)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.Cl
InChIInChI=1S/C29H35N3O.ClH/c1-4-7-21-9-11-22(12-10-21)23-13-15-24(16-14-23)32(19-27(30)20(2)3)29(33)26-18-25(26)28-8-5-6-17-31-28;/h5-6,8-17,20,25-27H,4,7,18-19,30H2,1-3H3;1H/t25-,26-,27-;/m1./s1
InChIKeyZXKMZCKKTSGHOS-ABMDVLGUSA-N
MW478.08 g/mol
LogP6.24
Rot. Bonds9

About trans-(1R,2R)-N-[(2S)-2-amino-3-methylbutyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride

trans-(1R,2R)-N-[(2S)-2-amino-3-methylbutyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride (PubChem CID 155516531) has the molecular formula C29H36ClN3O and a molecular weight of 478.08 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(2S)-2-amino-3-methylbutyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(2S)-2-amino-3-methylbutyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride
PubChem CID155516531
Molecular FormulaC29H36ClN3O
Molecular Weight478.08 g/mol
Exact Mass477.25
IUPAC Nametrans-(1R,2R)-N-[(2S)-2-amino-3-methylbutyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride
SMILESCCCc1ccc(-c2ccc(N(C[C@@H](N)C(C)C)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.Cl
InChIInChI=1S/C29H35N3O.ClH/c1-4-7-21-9-11-22(12-10-21)23-13-15-24(16-14-23)32(19-27(30)20(2)3)29(33)26-18-25(26)28-8-5-6-17-31-28;/h5-6,8-17,20,25-27H,4,7,18-19,30H2,1-3H3;1H/t25-,26-,27-;/m1./s1
InChIKeyZXKMZCKKTSGHOS-ABMDVLGUSA-N
XLogP6.24
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.08
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(2S)-2-amino-3-methylbutyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride?
The IUPAC name of trans-(1R,2R)-N-[(2S)-2-amino-3-methylbutyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride (CID 155516531) is trans-(1R,2R)-N-[(2S)-2-amino-3-methylbutyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride.
What is the SMILES notation for trans-(1R,2R)-N-[(2S)-2-amino-3-methylbutyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride?
The canonical SMILES for trans-(1R,2R)-N-[(2S)-2-amino-3-methylbutyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride is CCCc1ccc(-c2ccc(N(C[C@@H](N)C(C)C)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.Cl.
What is the InChIKey of trans-(1R,2R)-N-[(2S)-2-amino-3-methylbutyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride?
The InChIKey is ZXKMZCKKTSGHOS-ABMDVLGUSA-N. The full InChI is InChI=1S/C29H35N3O.ClH/c1-4-7-21-9-11-22(12-10-21)23-13-15-24(16-14-23)32(19-27(30)20(2)3)29(33)26-18-25(26)28-8-5-6-17-31-28;/h5-6,8-17,20,25-27H,4,7,18-19,30H2,1-3H3;1H/t25-,26-,27-;/m1./s1.
What are the key properties of trans-(1R,2R)-N-[(2S)-2-amino-3-methylbutyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride?
trans-(1R,2R)-N-[(2S)-2-amino-3-methylbutyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride has a molecular weight of 478.08 g/mol, XLogP of 6.24, 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-3-methylbutyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride is sourced from PubChem (CID 155516531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).