(3S)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[(2-oxo-1H-pyridin-3-yl)sulfonylamino]methyl]phenyl]-N-pyridin-3-ylpropanamide

C29H27N5O4S — CID 142376431

IUPAC(3S)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[(2-oxo-1H-pyridin-3-yl)sulfonylamino]methyl]phenyl]-N-pyridin-3-ylpropanamide
SMILESCc1ccc([C@H](CC(=O)Nc2cccnc2)c2ccc(C#N)cc2C)cc1CNS(=O)(=O)c1ccc[nH]c1=O
InChIInChI=1S/C29H27N5O4S/c1-19-7-9-22(14-23(19)17-33-39(37,38)27-6-4-12-32-29(27)36)26(25-10-8-21(16-30)13-20(25)2)15-28(35)34-24-5-3-11-31-18-24/h3-14,18,26,33H,15,17H2,1-2H3,(H,32,36)(H,34,35)/t26-/m0/s1
InChIKeyNEEJFOMGDSUUOO-SANMLTNESA-N
MW541.63 g/mol
LogP3.90
Rot. Bonds9

About (3S)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[(2-oxo-1H-pyridin-3-yl)sulfonylamino]methyl]phenyl]-N-pyridin-3-ylpropanamide

(3S)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[(2-oxo-1H-pyridin-3-yl)sulfonylamino]methyl]phenyl]-N-pyridin-3-ylpropanamide (PubChem CID 142376431) has the molecular formula C29H27N5O4S and a molecular weight of 541.63 g/mol. Its IUPAC name is (3S)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[(2-oxo-1H-pyridin-3-yl)sulfonylamino]methyl]phenyl]-N-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name(3S)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[(2-oxo-1H-pyridin-3-yl)sulfonylamino]methyl]phenyl]-N-pyridin-3-ylpropanamide
PubChem CID142376431
Molecular FormulaC29H27N5O4S
Molecular Weight541.63 g/mol
Exact Mass541.18
IUPAC Name(3S)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[(2-oxo-1H-pyridin-3-yl)sulfonylamino]methyl]phenyl]-N-pyridin-3-ylpropanamide
SMILESCc1ccc([C@H](CC(=O)Nc2cccnc2)c2ccc(C#N)cc2C)cc1CNS(=O)(=O)c1ccc[nH]c1=O
InChIInChI=1S/C29H27N5O4S/c1-19-7-9-22(14-23(19)17-33-39(37,38)27-6-4-12-32-29(27)36)26(25-10-8-21(16-30)13-20(25)2)15-28(35)34-24-5-3-11-31-18-24/h3-14,18,26,33H,15,17H2,1-2H3,(H,32,36)(H,34,35)/t26-/m0/s1
InChIKeyNEEJFOMGDSUUOO-SANMLTNESA-N
XLogP3.90
TPSA144.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[(2-oxo-1H-pyridin-3-yl)sulfonylamino]methyl]phenyl]-N-pyridin-3-ylpropanamide?
The IUPAC name of (3S)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[(2-oxo-1H-pyridin-3-yl)sulfonylamino]methyl]phenyl]-N-pyridin-3-ylpropanamide (CID 142376431) is (3S)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[(2-oxo-1H-pyridin-3-yl)sulfonylamino]methyl]phenyl]-N-pyridin-3-ylpropanamide.
What is the SMILES notation for (3S)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[(2-oxo-1H-pyridin-3-yl)sulfonylamino]methyl]phenyl]-N-pyridin-3-ylpropanamide?
The canonical SMILES for (3S)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[(2-oxo-1H-pyridin-3-yl)sulfonylamino]methyl]phenyl]-N-pyridin-3-ylpropanamide is Cc1ccc([C@H](CC(=O)Nc2cccnc2)c2ccc(C#N)cc2C)cc1CNS(=O)(=O)c1ccc[nH]c1=O.
What is the InChIKey of (3S)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[(2-oxo-1H-pyridin-3-yl)sulfonylamino]methyl]phenyl]-N-pyridin-3-ylpropanamide?
The InChIKey is NEEJFOMGDSUUOO-SANMLTNESA-N. The full InChI is InChI=1S/C29H27N5O4S/c1-19-7-9-22(14-23(19)17-33-39(37,38)27-6-4-12-32-29(27)36)26(25-10-8-21(16-30)13-20(25)2)15-28(35)34-24-5-3-11-31-18-24/h3-14,18,26,33H,15,17H2,1-2H3,(H,32,36)(H,34,35)/t26-/m0/s1.
What are the key properties of (3S)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[(2-oxo-1H-pyridin-3-yl)sulfonylamino]methyl]phenyl]-N-pyridin-3-ylpropanamide?
(3S)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[(2-oxo-1H-pyridin-3-yl)sulfonylamino]methyl]phenyl]-N-pyridin-3-ylpropanamide has a molecular weight of 541.63 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[(2-oxo-1H-pyridin-3-yl)sulfonylamino]methyl]phenyl]-N-pyridin-3-ylpropanamide is sourced from PubChem (CID 142376431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).