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

C29H47N3O4S — CID 68769744

IUPAC3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(propan-2-ylsulfonylmethyl)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(=O)(=O)C(C)C)C1
InChIInChI=1S/C29H47N3O4S/c1-19(2)31(8)24-12-13-26(22(17-24)18-37(35,36)20(3)4)32-15-14-25(28(32)34)30-27(33)21-10-9-11-23(16-21)29(5,6)7/h9-11,16,19-20,22,24-26H,12-15,17-18H2,1-8H3,(H,30,33)/t22-,24+,25-,26-/m0/s1
InChIKeyOGYMZMABCUKWQD-TWFMJERGSA-N
MW533.78 g/mol
LogP4.02
Rot. Bonds8

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

3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 68769744) has the molecular formula C29H47N3O4S and a molecular weight of 533.78 g/mol. Its IUPAC name is 3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(propan-2-ylsulfonylmethyl)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-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]benzamide
PubChem CID68769744
Molecular FormulaC29H47N3O4S
Molecular Weight533.78 g/mol
Exact Mass533.33
IUPAC Name3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(propan-2-ylsulfonylmethyl)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(=O)(=O)C(C)C)C1
InChIInChI=1S/C29H47N3O4S/c1-19(2)31(8)24-12-13-26(22(17-24)18-37(35,36)20(3)4)32-15-14-25(28(32)34)30-27(33)21-10-9-11-23(16-21)29(5,6)7/h9-11,16,19-20,22,24-26H,12-15,17-18H2,1-8H3,(H,30,33)/t22-,24+,25-,26-/m0/s1
InChIKeyOGYMZMABCUKWQD-TWFMJERGSA-N
XLogP4.02
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.78
LogP ≤ 54.02
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-(propan-2-ylsulfonylmethyl)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-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]benzamide (CID 68769744) is 3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(propan-2-ylsulfonylmethyl)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-(propan-2-ylsulfonylmethyl)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-(propan-2-ylsulfonylmethyl)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(=O)(=O)C(C)C)C1.
What is the InChIKey of 3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is OGYMZMABCUKWQD-TWFMJERGSA-N. The full InChI is InChI=1S/C29H47N3O4S/c1-19(2)31(8)24-12-13-26(22(17-24)18-37(35,36)20(3)4)32-15-14-25(28(32)34)30-27(33)21-10-9-11-23(16-21)29(5,6)7/h9-11,16,19-20,22,24-26H,12-15,17-18H2,1-8H3,(H,30,33)/t22-,24+,25-,26-/m0/s1.
What are the key properties of 3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]benzamide?
3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 533.78 g/mol, XLogP of 4.02, 8 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-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 68769744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).