N-[3-hydroxy-4-[(1-methylimidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-1-phenylbutan-2-yl]-4-oxo-1H-pyridine-2-carboxamide

C25H31N5O6S — CID 70314757

IUPACN-[3-hydroxy-4-[(1-methylimidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-1-phenylbutan-2-yl]-4-oxo-1H-pyridine-2-carboxamide
SMILESCn1cnc(S(=O)(=O)N(CC2CCCO2)CC(O)C(Cc2ccccc2)NC(=O)c2cc(=O)cc[nH]2)c1
InChIInChI=1S/C25H31N5O6S/c1-29-16-24(27-17-29)37(34,35)30(14-20-8-5-11-36-20)15-23(32)21(12-18-6-3-2-4-7-18)28-25(33)22-13-19(31)9-10-26-22/h2-4,6-7,9-10,13,16-17,20-21,23,32H,5,8,11-12,14-15H2,1H3,(H,26,31)(H,28,33)
InChIKeySMFLAOAMZJOFJE-UHFFFAOYSA-N
MW529.62 g/mol
LogP0.68
Rot. Bonds11

About N-[3-hydroxy-4-[(1-methylimidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-1-phenylbutan-2-yl]-4-oxo-1H-pyridine-2-carboxamide

N-[3-hydroxy-4-[(1-methylimidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-1-phenylbutan-2-yl]-4-oxo-1H-pyridine-2-carboxamide (PubChem CID 70314757) has the molecular formula C25H31N5O6S and a molecular weight of 529.62 g/mol. Its IUPAC name is N-[3-hydroxy-4-[(1-methylimidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-1-phenylbutan-2-yl]-4-oxo-1H-pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-hydroxy-4-[(1-methylimidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-1-phenylbutan-2-yl]-4-oxo-1H-pyridine-2-carboxamide
PubChem CID70314757
Molecular FormulaC25H31N5O6S
Molecular Weight529.62 g/mol
Exact Mass529.20
IUPAC NameN-[3-hydroxy-4-[(1-methylimidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-1-phenylbutan-2-yl]-4-oxo-1H-pyridine-2-carboxamide
SMILESCn1cnc(S(=O)(=O)N(CC2CCCO2)CC(O)C(Cc2ccccc2)NC(=O)c2cc(=O)cc[nH]2)c1
InChIInChI=1S/C25H31N5O6S/c1-29-16-24(27-17-29)37(34,35)30(14-20-8-5-11-36-20)15-23(32)21(12-18-6-3-2-4-7-18)28-25(33)22-13-19(31)9-10-26-22/h2-4,6-7,9-10,13,16-17,20-21,23,32H,5,8,11-12,14-15H2,1H3,(H,26,31)(H,28,33)
InChIKeySMFLAOAMZJOFJE-UHFFFAOYSA-N
XLogP0.68
TPSA146.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[3-hydroxy-4-[(1-methylimidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-1-phenylbutan-2-yl]-4-oxo-1H-pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S,3R)-3-hydroxy-4-[(1-methylimidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-1-phenylbutan-2-yl]-6-methylpyridine-2-carboxamide
CID 58358950
2-cyclopent-2-en-1-yl-N-[4-[(1,3-dimethyl-2H-imidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 143382969
N-benzyl-N-[(1-hydroxycyclopentyl)methyl]-1-methylimidazole-4-sulfonamide
CID 75394736
N-[4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 21060799
N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(oxan-2-ylmethoxy)amino]-1-phenylbutan-2-yl]acetamide
CID 59090611
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 3013373
1-methyl-1-[[(2R)-oxolan-2-yl]methyl]-3-[(2R)-1,1,1-trifluoro-3-phenylpropan-2-yl]urea
CID 97061185
2-[ethyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid
CID 61434279
N-benzyl-2-[methylsulfonyl(oxolan-2-ylmethyl)amino]acetamide
CID 113149615
4-[benzyl(methyl)sulfamoyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 6503608
[(3R,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 44582540
N-[(2S,3R)-3-hydroxy-4-[[2-[hydroxy(methyl)amino]-2-oxoethyl]-propan-2-ylsulfonylamino]-1-phenylbutan-2-yl]-4-(hydroxymethyl)pyridine-2-carboxamide
CID 58359179

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-4-[(1-methylimidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-1-phenylbutan-2-yl]-4-oxo-1H-pyridine-2-carboxamide?
The IUPAC name of N-[3-hydroxy-4-[(1-methylimidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-1-phenylbutan-2-yl]-4-oxo-1H-pyridine-2-carboxamide (CID 70314757) is N-[3-hydroxy-4-[(1-methylimidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-1-phenylbutan-2-yl]-4-oxo-1H-pyridine-2-carboxamide.
What is the SMILES notation for N-[3-hydroxy-4-[(1-methylimidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-1-phenylbutan-2-yl]-4-oxo-1H-pyridine-2-carboxamide?
The canonical SMILES for N-[3-hydroxy-4-[(1-methylimidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-1-phenylbutan-2-yl]-4-oxo-1H-pyridine-2-carboxamide is Cn1cnc(S(=O)(=O)N(CC2CCCO2)CC(O)C(Cc2ccccc2)NC(=O)c2cc(=O)cc[nH]2)c1.
What is the InChIKey of N-[3-hydroxy-4-[(1-methylimidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-1-phenylbutan-2-yl]-4-oxo-1H-pyridine-2-carboxamide?
The InChIKey is SMFLAOAMZJOFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O6S/c1-29-16-24(27-17-29)37(34,35)30(14-20-8-5-11-36-20)15-23(32)21(12-18-6-3-2-4-7-18)28-25(33)22-13-19(31)9-10-26-22/h2-4,6-7,9-10,13,16-17,20-21,23,32H,5,8,11-12,14-15H2,1H3,(H,26,31)(H,28,33).
What are the key properties of N-[3-hydroxy-4-[(1-methylimidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-1-phenylbutan-2-yl]-4-oxo-1H-pyridine-2-carboxamide?
N-[3-hydroxy-4-[(1-methylimidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-1-phenylbutan-2-yl]-4-oxo-1H-pyridine-2-carboxamide has a molecular weight of 529.62 g/mol, XLogP of 0.68, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-4-[(1-methylimidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-1-phenylbutan-2-yl]-4-oxo-1H-pyridine-2-carboxamide is sourced from PubChem (CID 70314757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).