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

C29H35N3O2 — CID 51348956

IUPACtrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide
SMILESCC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccn1)c1ccc(-c2ccc(COC)cc2)cc1
InChIInChI=1S/C29H35N3O2/c1-4-20(2)27(30)18-32(29(33)26-17-25(26)28-7-5-6-16-31-28)24-14-12-23(13-15-24)22-10-8-21(9-11-22)19-34-3/h5-16,20,25-27H,4,17-19,30H2,1-3H3/t20-,25+,26+,27+/m0/s1
InChIKeyDRGVJVOOFKKBQN-NNPJNUEMSA-N
MW457.62 g/mol
LogP5.41
Rot. Bonds10

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

trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide (PubChem CID 51348956) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide
PubChem CID51348956
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC Nametrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide
SMILESCC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccn1)c1ccc(-c2ccc(COC)cc2)cc1
InChIInChI=1S/C29H35N3O2/c1-4-20(2)27(30)18-32(29(33)26-17-25(26)28-7-5-6-16-31-28)24-14-12-23(13-15-24)22-10-8-21(9-11-22)19-34-3/h5-16,20,25-27H,4,17-19,30H2,1-3H3/t20-,25+,26+,27+/m0/s1
InChIKeyDRGVJVOOFKKBQN-NNPJNUEMSA-N
XLogP5.41
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R)-2-Pcca
CID 58466521
(1R,2R)-N-((2R,3R)-2-Amino-3-methoxybutyl)-N-(4'-(methoxymethyl)-[1,1'-biphenyl]-4-yl)-2-(pyridin-2-yl)cyclopropane-1-carboxamide
CID 134813902
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
benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylpent-1-en-3-yl]amino]propan-2-yl]carbamate
CID 155510715
benzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate iodide
CID 155523098
benzyl N-[(2S)-1-[[(E,3S)-1-(1-methylpyridin-1-ium-2-yl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 155541809
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
(1-{1-Benzyl-2-oxo-2-[(pyridin-2-ylmethyl)-carbamoyl]-ethylcarbamoyl}-3-methyl-butyl)-carbamic acid benzyl ester
CID 44353792
methyl 2-[4-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylate;hydrochloride
CID 76321186
(1R,2R)-N-[(2S,3S)-2-Amino-3-methylpentyl]-N-[1,1a(2)-biphenyl]-4-yl-2-(2-pyridinyl)cyclopropanecarboxamide
CID 118727634

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide (CID 51348956) is trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide is CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccn1)c1ccc(-c2ccc(COC)cc2)cc1.
What is the InChIKey of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
The InChIKey is DRGVJVOOFKKBQN-NNPJNUEMSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-4-20(2)27(30)18-32(29(33)26-17-25(26)28-7-5-6-16-31-28)24-14-12-23(13-15-24)22-10-8-21(9-11-22)19-34-3/h5-16,20,25-27H,4,17-19,30H2,1-3H3/t20-,25+,26+,27+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide has a molecular weight of 457.62 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 4 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-(methoxymethyl)phenyl]phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 51348956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).