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

C26H39ClN6O5S — CID 68816941

IUPAC2-(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
SMILESCCC(C)Nc1cc(C(=O)NC(Cc2ccccc2)[C@H](O)C2NCCN(C)C2=O)cc(N(C)S(C)(=O)=O)n1.Cl
InChIInChI=1S/C26H38N6O5S.ClH/c1-6-17(2)28-21-15-19(16-22(30-21)32(4)38(5,36)37)25(34)29-20(14-18-10-8-7-9-11-18)24(33)23-26(35)31(3)13-12-27-23;/h7-11,15-17,20,23-24,27,33H,6,12-14H2,1-5H3,(H,28,30)(H,29,34);1H/t17?,20?,23?,24-;/m0./s1
InChIKeySZQFUUWFHPHRQZ-CKEBIURLSA-N
MW583.16 g/mol
LogP1.24
Rot. Bonds11

About 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

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 (PubChem CID 68816941) has the molecular formula C26H39ClN6O5S and a molecular weight of 583.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID68816941
Molecular FormulaC26H39ClN6O5S
Molecular Weight583.16 g/mol
Exact Mass582.24
IUPAC Name2-(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
SMILESCCC(C)Nc1cc(C(=O)NC(Cc2ccccc2)[C@H](O)C2NCCN(C)C2=O)cc(N(C)S(C)(=O)=O)n1.Cl
InChIInChI=1S/C26H38N6O5S.ClH/c1-6-17(2)28-21-15-19(16-22(30-21)32(4)38(5,36)37)25(34)29-20(14-18-10-8-7-9-11-18)24(33)23-26(35)31(3)13-12-27-23;/h7-11,15-17,20,23-24,27,33H,6,12-14H2,1-5H3,(H,28,30)(H,29,34);1H/t17?,20?,23?,24-;/m0./s1
InChIKeySZQFUUWFHPHRQZ-CKEBIURLSA-N
XLogP1.24
TPSA143.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.16
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)Nc1cc(C(=O)NC(Cc2ccccc2)[C@H](O)C2NCCN(C)C2=O)cc(N(C)S(C)(=O)=O)n1.Cl.
What is the InChIKey of 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?
The InChIKey is SZQFUUWFHPHRQZ-CKEBIURLSA-N. The full InChI is InChI=1S/C26H38N6O5S.ClH/c1-6-17(2)28-21-15-19(16-22(30-21)32(4)38(5,36)37)25(34)29-20(14-18-10-8-7-9-11-18)24(33)23-26(35)31(3)13-12-27-23;/h7-11,15-17,20,23-24,27,33H,6,12-14H2,1-5H3,(H,28,30)(H,29,34);1H/t17?,20?,23?,24-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 583.16 g/mol, XLogP of 1.24, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68816941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).