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

C27H43N3O4S — CID 68767124

IUPAC3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(C)(C)C)c3)C2=O)[C@H](CS(C)(=O)=O)C1
InChIInChI=1S/C27H43N3O4S/c1-18(2)29(6)22-11-12-24(20(16-22)17-35(7,33)34)30-14-13-23(26(30)32)28-25(31)19-9-8-10-21(15-19)27(3,4)5/h8-10,15,18,20,22-24H,11-14,16-17H2,1-7H3,(H,28,31)/t20-,22+,23-,24-/m0/s1
InChIKeyHLRAWMGOLABNON-IGABQKFOSA-N
MW505.73 g/mol
LogP3.24
Rot. Bonds7

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

3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 68767124) has the molecular formula C27H43N3O4S and a molecular weight of 505.73 g/mol. Its IUPAC name is 3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]benzamide
PubChem CID68767124
Molecular FormulaC27H43N3O4S
Molecular Weight505.73 g/mol
Exact Mass505.30
IUPAC Name3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(C)(C)C)c3)C2=O)[C@H](CS(C)(=O)=O)C1
InChIInChI=1S/C27H43N3O4S/c1-18(2)29(6)22-11-12-24(20(16-22)17-35(7,33)34)30-14-13-23(26(30)32)28-25(31)19-9-8-10-21(15-19)27(3,4)5/h8-10,15,18,20,22-24H,11-14,16-17H2,1-7H3,(H,28,31)/t20-,22+,23-,24-/m0/s1
InChIKeyHLRAWMGOLABNON-IGABQKFOSA-N
XLogP3.24
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.73
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]benzamide?
The IUPAC name of 3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]benzamide (CID 68767124) is 3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]benzamide.
What is the SMILES notation for 3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]benzamide?
The canonical SMILES for 3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]benzamide is CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(C)(C)C)c3)C2=O)[C@H](CS(C)(=O)=O)C1.
What is the InChIKey of 3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is HLRAWMGOLABNON-IGABQKFOSA-N. The full InChI is InChI=1S/C27H43N3O4S/c1-18(2)29(6)22-11-12-24(20(16-22)17-35(7,33)34)30-14-13-23(26(30)32)28-25(31)19-9-8-10-21(15-19)27(3,4)5/h8-10,15,18,20,22-24H,11-14,16-17H2,1-7H3,(H,28,31)/t20-,22+,23-,24-/m0/s1.
What are the key properties of 3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]benzamide?
3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 505.73 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 68767124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).