N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-[methyl(methylsulfonyl)amino]-6-(3-phenylpyrrolidin-1-yl)pyridine-4-carboxamide

C27H32N4O4S — CID 11306761

IUPACN-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-[methyl(methylsulfonyl)amino]-6-(3-phenylpyrrolidin-1-yl)pyridine-4-carboxamide
SMILESCN(c1cc(C(=O)N[C@H](CO)Cc2ccccc2)cc(N2CCC(c3ccccc3)C2)n1)S(C)(=O)=O
InChIInChI=1S/C27H32N4O4S/c1-30(36(2,34)35)25-16-23(27(33)28-24(19-32)15-20-9-5-3-6-10-20)17-26(29-25)31-14-13-22(18-31)21-11-7-4-8-12-21/h3-12,16-17,22,24,32H,13-15,18-19H2,1-2H3,(H,28,33)/t22?,24-/m0/s1
InChIKeyHPORWHFIGMFJNF-GITCGBDTSA-N
MW508.64 g/mol
LogP2.80
Rot. Bonds9

About N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-[methyl(methylsulfonyl)amino]-6-(3-phenylpyrrolidin-1-yl)pyridine-4-carboxamide

N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-[methyl(methylsulfonyl)amino]-6-(3-phenylpyrrolidin-1-yl)pyridine-4-carboxamide (PubChem CID 11306761) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-[methyl(methylsulfonyl)amino]-6-(3-phenylpyrrolidin-1-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-[methyl(methylsulfonyl)amino]-6-(3-phenylpyrrolidin-1-yl)pyridine-4-carboxamide
PubChem CID11306761
Molecular FormulaC27H32N4O4S
Molecular Weight508.64 g/mol
Exact Mass508.21
IUPAC NameN-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-[methyl(methylsulfonyl)amino]-6-(3-phenylpyrrolidin-1-yl)pyridine-4-carboxamide
SMILESCN(c1cc(C(=O)N[C@H](CO)Cc2ccccc2)cc(N2CCC(c3ccccc3)C2)n1)S(C)(=O)=O
InChIInChI=1S/C27H32N4O4S/c1-30(36(2,34)35)25-16-23(27(33)28-24(19-32)15-20-9-5-3-6-10-20)17-26(29-25)31-14-13-22(18-31)21-11-7-4-8-12-21/h3-12,16-17,22,24,32H,13-15,18-19H2,1-2H3,(H,28,33)/t22?,24-/m0/s1
InChIKeyHPORWHFIGMFJNF-GITCGBDTSA-N
XLogP2.80
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-[methyl(methylsulfonyl)amino]-6-(3-phenylpyrrolidin-1-yl)pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-[methyl(methylsulfonyl)amino]-6-(3-phenylpyrrolidin-1-yl)pyridine-4-carboxamide (CID 11306761) is N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-[methyl(methylsulfonyl)amino]-6-(3-phenylpyrrolidin-1-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-[methyl(methylsulfonyl)amino]-6-(3-phenylpyrrolidin-1-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-[methyl(methylsulfonyl)amino]-6-(3-phenylpyrrolidin-1-yl)pyridine-4-carboxamide is CN(c1cc(C(=O)N[C@H](CO)Cc2ccccc2)cc(N2CCC(c3ccccc3)C2)n1)S(C)(=O)=O.
What is the InChIKey of N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-[methyl(methylsulfonyl)amino]-6-(3-phenylpyrrolidin-1-yl)pyridine-4-carboxamide?
The InChIKey is HPORWHFIGMFJNF-GITCGBDTSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-30(36(2,34)35)25-16-23(27(33)28-24(19-32)15-20-9-5-3-6-10-20)17-26(29-25)31-14-13-22(18-31)21-11-7-4-8-12-21/h3-12,16-17,22,24,32H,13-15,18-19H2,1-2H3,(H,28,33)/t22?,24-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-[methyl(methylsulfonyl)amino]-6-(3-phenylpyrrolidin-1-yl)pyridine-4-carboxamide?
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-[methyl(methylsulfonyl)amino]-6-(3-phenylpyrrolidin-1-yl)pyridine-4-carboxamide has a molecular weight of 508.64 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-[methyl(methylsulfonyl)amino]-6-(3-phenylpyrrolidin-1-yl)pyridine-4-carboxamide is sourced from PubChem (CID 11306761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).