(2S)-N-(1-benzofuran-5-ylmethyl)-N-(2-methylpropyl)-2-(propylsulfonylamino)-3-pyridin-3-ylpropanamide

C24H31N3O4S — CID 58276953

IUPAC(2S)-N-(1-benzofuran-5-ylmethyl)-N-(2-methylpropyl)-2-(propylsulfonylamino)-3-pyridin-3-ylpropanamide
SMILESCCCS(=O)(=O)N[C@@H](Cc1cccnc1)C(=O)N(Cc1ccc2occc2c1)CC(C)C
InChIInChI=1S/C24H31N3O4S/c1-4-12-32(29,30)26-22(14-19-6-5-10-25-15-19)24(28)27(16-18(2)3)17-20-7-8-23-21(13-20)9-11-31-23/h5-11,13,15,18,22,26H,4,12,14,16-17H2,1-3H3/t22-/m0/s1
InChIKeyUXADQHXDRKGKNX-QFIPXVFZSA-N
MW457.60 g/mol
LogP3.75
Rot. Bonds11

About (2S)-N-(1-benzofuran-5-ylmethyl)-N-(2-methylpropyl)-2-(propylsulfonylamino)-3-pyridin-3-ylpropanamide

(2S)-N-(1-benzofuran-5-ylmethyl)-N-(2-methylpropyl)-2-(propylsulfonylamino)-3-pyridin-3-ylpropanamide (PubChem CID 58276953) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is (2S)-N-(1-benzofuran-5-ylmethyl)-N-(2-methylpropyl)-2-(propylsulfonylamino)-3-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1-benzofuran-5-ylmethyl)-N-(2-methylpropyl)-2-(propylsulfonylamino)-3-pyridin-3-ylpropanamide
PubChem CID58276953
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Name(2S)-N-(1-benzofuran-5-ylmethyl)-N-(2-methylpropyl)-2-(propylsulfonylamino)-3-pyridin-3-ylpropanamide
SMILESCCCS(=O)(=O)N[C@@H](Cc1cccnc1)C(=O)N(Cc1ccc2occc2c1)CC(C)C
InChIInChI=1S/C24H31N3O4S/c1-4-12-32(29,30)26-22(14-19-6-5-10-25-15-19)24(28)27(16-18(2)3)17-20-7-8-23-21(13-20)9-11-31-23/h5-11,13,15,18,22,26H,4,12,14,16-17H2,1-3H3/t22-/m0/s1
InChIKeyUXADQHXDRKGKNX-QFIPXVFZSA-N
XLogP3.75
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzofuran-5-sulfonyl chloride;(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N-bis(2-methylpropyl)-3-pyridin-3-ylpropanamide;tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;methane;2-methyl-N-(2-methylpropyl)propan-1-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 158555091
(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 58276819
tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(2-methylpropyl)amino]-4-(3-methylimidazol-4-yl)-1-oxobutan-2-yl]carbamate
CID 155119612
tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl(benzyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl-[(5-methyl-3-pyridinyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 158165909
tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
CID 58276939
(2S)-2-(1-benzofuran-5-ylsulfonylamino)-N,N,N'-tris(2-methylpropyl)-N'-(1,3-thiazol-5-ylmethyl)pentanediamide
CID 155119611
(2S)-2-(butylsulfonylamino)-4-methyl-N-(pyridin-3-ylmethyl)pentanamide
CID 110351535
N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 58998596
N-(1-benzofuran-5-ylmethyl)-2-methylpropan-1-amine;1-(1-benzofuran-5-yl)-N-[(5-methyl-3-pyridinyl)methyl]methanamine;N-[3-[1-benzofuran-5-ylsulfonyl(2-pyridin-3-ylethyl)amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide;N-[3-[1-benzofuran-5-ylsulfonyl(pyridin-3-ylmethyl)amino]propyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide;tert-butyl N-[(2R)-1-[1-benzofuran-5-ylmethyl(pyridin-4-ylmethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;N-[3-[3,3-dimethylbutanoyl(2-methylpropyl)amino]propyl]-N-(2-pyridin-3-ylethyl)-1-benzofuran-5-carboxamide
CID 162186185
(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-(2-methylpropyl)-N-(pyridin-3-ylmethyl)acetamide
CID 126428469
1-pyridin-3-ylpropane-2-sulfonic acid
CID 162352665
pyridin-3-ylmethyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate
CID 58998725

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-benzofuran-5-ylmethyl)-N-(2-methylpropyl)-2-(propylsulfonylamino)-3-pyridin-3-ylpropanamide?
The IUPAC name of (2S)-N-(1-benzofuran-5-ylmethyl)-N-(2-methylpropyl)-2-(propylsulfonylamino)-3-pyridin-3-ylpropanamide (CID 58276953) is (2S)-N-(1-benzofuran-5-ylmethyl)-N-(2-methylpropyl)-2-(propylsulfonylamino)-3-pyridin-3-ylpropanamide.
What is the SMILES notation for (2S)-N-(1-benzofuran-5-ylmethyl)-N-(2-methylpropyl)-2-(propylsulfonylamino)-3-pyridin-3-ylpropanamide?
The canonical SMILES for (2S)-N-(1-benzofuran-5-ylmethyl)-N-(2-methylpropyl)-2-(propylsulfonylamino)-3-pyridin-3-ylpropanamide is CCCS(=O)(=O)N[C@@H](Cc1cccnc1)C(=O)N(Cc1ccc2occc2c1)CC(C)C.
What is the InChIKey of (2S)-N-(1-benzofuran-5-ylmethyl)-N-(2-methylpropyl)-2-(propylsulfonylamino)-3-pyridin-3-ylpropanamide?
The InChIKey is UXADQHXDRKGKNX-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-4-12-32(29,30)26-22(14-19-6-5-10-25-15-19)24(28)27(16-18(2)3)17-20-7-8-23-21(13-20)9-11-31-23/h5-11,13,15,18,22,26H,4,12,14,16-17H2,1-3H3/t22-/m0/s1.
What are the key properties of (2S)-N-(1-benzofuran-5-ylmethyl)-N-(2-methylpropyl)-2-(propylsulfonylamino)-3-pyridin-3-ylpropanamide?
(2S)-N-(1-benzofuran-5-ylmethyl)-N-(2-methylpropyl)-2-(propylsulfonylamino)-3-pyridin-3-ylpropanamide has a molecular weight of 457.60 g/mol, XLogP of 3.75, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-benzofuran-5-ylmethyl)-N-(2-methylpropyl)-2-(propylsulfonylamino)-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 58276953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).