2-(butan-2-ylamino)-N-[(1S,2S)-1-hydroxy-1-(3-oxo-4-propylpiperazin-2-yl)-3-phenylpropan-2-yl]-6-(methylsulfonylmethylamino)pyridine-4-carboxamide;hydrochloride

C28H43ClN6O5S — CID 69018502

IUPAC2-(butan-2-ylamino)-N-[(1S,2S)-1-hydroxy-1-(3-oxo-4-propylpiperazin-2-yl)-3-phenylpropan-2-yl]-6-(methylsulfonylmethylamino)pyridine-4-carboxamide;hydrochloride
SMILESCCCN1CCNC([C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(NCS(C)(=O)=O)nc(NC(C)CC)c2)C1=O.Cl
InChIInChI=1S/C28H42N6O5S.ClH/c1-5-13-34-14-12-29-25(28(34)37)26(35)22(15-20-10-8-7-9-11-20)32-27(36)21-16-23(30-18-40(4,38)39)33-24(17-21)31-19(3)6-2;/h7-11,16-17,19,22,25-26,29,35H,5-6,12-15,18H2,1-4H3,(H,32,36)(H2,30,31,33);1H/t19?,22-,25?,26-;/m0./s1
InChIKeyJMWBQQNDQORINE-ZWTLQYQUSA-N
MW611.21 g/mol
LogP2.04
Rot. Bonds14

About 2-(butan-2-ylamino)-N-[(1S,2S)-1-hydroxy-1-(3-oxo-4-propylpiperazin-2-yl)-3-phenylpropan-2-yl]-6-(methylsulfonylmethylamino)pyridine-4-carboxamide;hydrochloride

2-(butan-2-ylamino)-N-[(1S,2S)-1-hydroxy-1-(3-oxo-4-propylpiperazin-2-yl)-3-phenylpropan-2-yl]-6-(methylsulfonylmethylamino)pyridine-4-carboxamide;hydrochloride (PubChem CID 69018502) has the molecular formula C28H43ClN6O5S and a molecular weight of 611.21 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-N-[(1S,2S)-1-hydroxy-1-(3-oxo-4-propylpiperazin-2-yl)-3-phenylpropan-2-yl]-6-(methylsulfonylmethylamino)pyridine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(butan-2-ylamino)-N-[(1S,2S)-1-hydroxy-1-(3-oxo-4-propylpiperazin-2-yl)-3-phenylpropan-2-yl]-6-(methylsulfonylmethylamino)pyridine-4-carboxamide;hydrochloride
PubChem CID69018502
Molecular FormulaC28H43ClN6O5S
Molecular Weight611.21 g/mol
Exact Mass610.27
IUPAC Name2-(butan-2-ylamino)-N-[(1S,2S)-1-hydroxy-1-(3-oxo-4-propylpiperazin-2-yl)-3-phenylpropan-2-yl]-6-(methylsulfonylmethylamino)pyridine-4-carboxamide;hydrochloride
SMILESCCCN1CCNC([C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(NCS(C)(=O)=O)nc(NC(C)CC)c2)C1=O.Cl
InChIInChI=1S/C28H42N6O5S.ClH/c1-5-13-34-14-12-29-25(28(34)37)26(35)22(15-20-10-8-7-9-11-20)32-27(36)21-16-23(30-18-40(4,38)39)33-24(17-21)31-19(3)6-2;/h7-11,16-17,19,22,25-26,29,35H,5-6,12-15,18H2,1-4H3,(H,32,36)(H2,30,31,33);1H/t19?,22-,25?,26-;/m0./s1
InChIKeyJMWBQQNDQORINE-ZWTLQYQUSA-N
XLogP2.04
TPSA152.76 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.21
LogP ≤ 52.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-(butan-2-ylamino)-N-[(1S,2S)-1-hydroxy-1-(3-oxo-4-propylpiperazin-2-yl)-3-phenylpropan-2-yl]-6-(methylsulfonylmethylamino)pyridine-4-carboxamide;hydrochloride 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

2-(butan-2-ylamino)-N-[(1S)-1-hydroxy-1-(4-methyl-3-oxopiperazin-2-yl)-3-phenylpropan-2-yl]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide;hydrochloride
CID 68816941
2-(butan-2-ylamino)-N-[(1S,2S)-1-[(3S)-3-fluoropyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide
CID 68817448
1-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-4-methylpentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59168037
1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 59168020
1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2S)-4-ethyl-3-oxopiperazin-2-yl]-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 44586534
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]phenyl]-1-hydroxypropan-2-yl]acetamide
CID 11620694
N-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide
CID 11397650
N-[1-(1-benzyl-2,2-dimethyl-5-oxoimidazolidin-4-yl)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 73314206
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(2-pyridin-3-ylethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide
CID 11533720
N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[4-(2-oxopyrrolidin-1-yl)butoxy]phenyl]-1-hydroxypropan-2-yl]acetamide
CID 70328248
N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-[[(2S)-3-methylbutan-2-yl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
CID 46927553
3-N-(1-hydroxy-3-phenyl-1-piperidin-2-ylpropan-2-yl)-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 10099990

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-N-[(1S,2S)-1-hydroxy-1-(3-oxo-4-propylpiperazin-2-yl)-3-phenylpropan-2-yl]-6-(methylsulfonylmethylamino)pyridine-4-carboxamide;hydrochloride?
The IUPAC name of 2-(butan-2-ylamino)-N-[(1S,2S)-1-hydroxy-1-(3-oxo-4-propylpiperazin-2-yl)-3-phenylpropan-2-yl]-6-(methylsulfonylmethylamino)pyridine-4-carboxamide;hydrochloride (CID 69018502) is 2-(butan-2-ylamino)-N-[(1S,2S)-1-hydroxy-1-(3-oxo-4-propylpiperazin-2-yl)-3-phenylpropan-2-yl]-6-(methylsulfonylmethylamino)pyridine-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-(butan-2-ylamino)-N-[(1S,2S)-1-hydroxy-1-(3-oxo-4-propylpiperazin-2-yl)-3-phenylpropan-2-yl]-6-(methylsulfonylmethylamino)pyridine-4-carboxamide;hydrochloride?
The canonical SMILES for 2-(butan-2-ylamino)-N-[(1S,2S)-1-hydroxy-1-(3-oxo-4-propylpiperazin-2-yl)-3-phenylpropan-2-yl]-6-(methylsulfonylmethylamino)pyridine-4-carboxamide;hydrochloride is CCCN1CCNC([C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(NCS(C)(=O)=O)nc(NC(C)CC)c2)C1=O.Cl.
What is the InChIKey of 2-(butan-2-ylamino)-N-[(1S,2S)-1-hydroxy-1-(3-oxo-4-propylpiperazin-2-yl)-3-phenylpropan-2-yl]-6-(methylsulfonylmethylamino)pyridine-4-carboxamide;hydrochloride?
The InChIKey is JMWBQQNDQORINE-ZWTLQYQUSA-N. The full InChI is InChI=1S/C28H42N6O5S.ClH/c1-5-13-34-14-12-29-25(28(34)37)26(35)22(15-20-10-8-7-9-11-20)32-27(36)21-16-23(30-18-40(4,38)39)33-24(17-21)31-19(3)6-2;/h7-11,16-17,19,22,25-26,29,35H,5-6,12-15,18H2,1-4H3,(H,32,36)(H2,30,31,33);1H/t19?,22-,25?,26-;/m0./s1.
What are the key properties of 2-(butan-2-ylamino)-N-[(1S,2S)-1-hydroxy-1-(3-oxo-4-propylpiperazin-2-yl)-3-phenylpropan-2-yl]-6-(methylsulfonylmethylamino)pyridine-4-carboxamide;hydrochloride?
2-(butan-2-ylamino)-N-[(1S,2S)-1-hydroxy-1-(3-oxo-4-propylpiperazin-2-yl)-3-phenylpropan-2-yl]-6-(methylsulfonylmethylamino)pyridine-4-carboxamide;hydrochloride has a molecular weight of 611.21 g/mol, XLogP of 2.04, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylamino)-N-[(1S,2S)-1-hydroxy-1-(3-oxo-4-propylpiperazin-2-yl)-3-phenylpropan-2-yl]-6-(methylsulfonylmethylamino)pyridine-4-carboxamide;hydrochloride is sourced from PubChem (CID 69018502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).