6-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide

C26H42N4O4S — CID 68767806

IUPAC6-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide
SMILESCC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(C)(C)C)n3)C2=O)[C@@H](CS(C)(=O)=O)C1
InChIInChI=1S/C26H42N4O4S/c1-17(2)29(6)19-11-12-22(18(15-19)16-35(7,33)34)30-14-13-21(25(30)32)28-24(31)20-9-8-10-23(27-20)26(3,4)5/h8-10,17-19,21-22H,11-16H2,1-7H3,(H,28,31)/t18-,19-,21+,22+/m1/s1
InChIKeyZOFFAXRBJWRDRL-WKDRNLAYSA-N
MW506.71 g/mol
LogP2.63
Rot. Bonds7

About 6-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide

6-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide (PubChem CID 68767806) has the molecular formula C26H42N4O4S and a molecular weight of 506.71 g/mol. Its IUPAC name is 6-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide
PubChem CID68767806
Molecular FormulaC26H42N4O4S
Molecular Weight506.71 g/mol
Exact Mass506.29
IUPAC Name6-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide
SMILESCC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(C)(C)C)n3)C2=O)[C@@H](CS(C)(=O)=O)C1
InChIInChI=1S/C26H42N4O4S/c1-17(2)29(6)19-11-12-22(18(15-19)16-35(7,33)34)30-14-13-21(25(30)32)28-24(31)20-9-8-10-23(27-20)26(3,4)5/h8-10,17-19,21-22H,11-16H2,1-7H3,(H,28,31)/t18-,19-,21+,22+/m1/s1
InChIKeyZOFFAXRBJWRDRL-WKDRNLAYSA-N
XLogP2.63
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.71
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide?
The IUPAC name of 6-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide (CID 68767806) is 6-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide is CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(C)(C)C)n3)C2=O)[C@@H](CS(C)(=O)=O)C1.
What is the InChIKey of 6-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide?
The InChIKey is ZOFFAXRBJWRDRL-WKDRNLAYSA-N. The full InChI is InChI=1S/C26H42N4O4S/c1-17(2)29(6)19-11-12-22(18(15-19)16-35(7,33)34)30-14-13-21(25(30)32)28-24(31)20-9-8-10-23(27-20)26(3,4)5/h8-10,17-19,21-22H,11-16H2,1-7H3,(H,28,31)/t18-,19-,21+,22+/m1/s1.
What are the key properties of 6-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide?
6-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide has a molecular weight of 506.71 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 68767806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).