trans-(1R,2R)-N-[(2R,3R)-2-amino-3-methoxybutyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide

C28H33N3O3 — CID 134813902

IUPACtrans-(1R,2R)-N-[(2R,3R)-2-amino-3-methoxybutyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide
SMILESCOCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1
InChIInChI=1S/C28H33N3O3/c1-19(34-3)26(29)17-31(28(32)25-16-24(25)27-6-4-5-15-30-27)23-13-11-22(12-14-23)21-9-7-20(8-10-21)18-33-2/h4-15,19,24-26H,16-18,29H2,1-3H3/t19-,24-,25-,26-/m1/s1
InChIKeyXCHHIKJEGXHKLQ-UJTWYAIMSA-N
MW459.59 g/mol
LogP4.39
Rot. Bonds10

About trans-(1R,2R)-N-[(2R,3R)-2-amino-3-methoxybutyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[(2R,3R)-2-amino-3-methoxybutyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide (PubChem CID 134813902) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(2R,3R)-2-amino-3-methoxybutyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(2R,3R)-2-amino-3-methoxybutyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide
PubChem CID134813902
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Nametrans-(1R,2R)-N-[(2R,3R)-2-amino-3-methoxybutyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide
SMILESCOCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1
InChIInChI=1S/C28H33N3O3/c1-19(34-3)26(29)17-31(28(32)25-16-24(25)27-6-4-5-15-30-27)23-13-11-22(12-14-23)21-9-7-20(8-10-21)18-33-2/h4-15,19,24-26H,16-18,29H2,1-3H3/t19-,24-,25-,26-/m1/s1
InChIKeyXCHHIKJEGXHKLQ-UJTWYAIMSA-N
XLogP4.39
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2R)-2-Pcca
CID 58466521
Carbamic acid, (1-(((3,3-difluoro-2-oxo-1-(phenylmethyl)-5-(2-pyridinyl)pentyl)amino)carbonyl)-2-methylpropyl)-, phenylmethyl ester, (S-(R*,R*))-
CID 452984
(1R,2R)-2-pyridin-2-yl-cyclopropanecarboxylic acid ((2S,3S)-2-amino-3-methyl-pentyl)-(4'-isopropoxy-biphenyl-4-yl)-amide
CID 51348672
(1R,2R)-2-pyridin-2-yl-cyclopropanecarboxylic acid ((2S,3S)-2-amino-3-methyl-pentyl)-(4'-methoxymethyl-biphenyl-4-yl)-amide
CID 51348956
benzyl N-[(R)-phenyl-[(1R,2R)-2-(pyridin-2-ylmethylcarbamoyl)cyclopropyl]methyl]carbamate
CID 3247268
benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]cyclopropyl]-phenylmethyl]carbamate
CID 3247279
benzyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3R)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 56671530
(1R,2R)-N-[(2S,3S)-2-Amino-3-methylpentyl]-N-[1,1a(2)-biphenyl]-4-yl-2-(2-pyridinyl)cyclopropanecarboxamide
CID 118727634
RTI-13951-33 hydrochloride
CID 137628671
trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride
CID 155510728
trans-(1R,2R)-N-[(2S)-2-amino-3-methylbutyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride
CID 155516531
trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide;hydrochloride
CID 155524265

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(2R,3R)-2-amino-3-methoxybutyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(2R,3R)-2-amino-3-methoxybutyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide (CID 134813902) is trans-(1R,2R)-N-[(2R,3R)-2-amino-3-methoxybutyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(2R,3R)-2-amino-3-methoxybutyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(2R,3R)-2-amino-3-methoxybutyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide is COCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.
What is the InChIKey of trans-(1R,2R)-N-[(2R,3R)-2-amino-3-methoxybutyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
The InChIKey is XCHHIKJEGXHKLQ-UJTWYAIMSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-19(34-3)26(29)17-31(28(32)25-16-24(25)27-6-4-5-15-30-27)23-13-11-22(12-14-23)21-9-7-20(8-10-21)18-33-2/h4-15,19,24-26H,16-18,29H2,1-3H3/t19-,24-,25-,26-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[(2R,3R)-2-amino-3-methoxybutyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(2R,3R)-2-amino-3-methoxybutyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(2R,3R)-2-amino-3-methoxybutyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 134813902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).