N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-tert-butylpyrimidine-4-carboxamide

C30H43N5O4S — CID 90943369

About N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-tert-butylpyrimidine-4-carboxamide

N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-tert-butylpyrimidine-4-carboxamide (PubChem CID 90943369) has the molecular formula C30H43N5O4S and a molecular weight of 569.77 g/mol. Its IUPAC name is N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-tert-butylpyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-tert-butylpyrimidine-4-carboxamide
• PubChem CID: 90943369
• Molecular Formula: C30H43N5O4S
• Molecular Weight: 569.77 g/mol
• Exact Mass: 569.30
• IUPAC Name: N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-tert-butylpyrimidine-4-carboxamide
• SMILES: CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3ccnc(C(C)(C)C)n3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C30H43N5O4S/c1-20(2)34(6)22-12-13-26(21(18-22)19-40(38,39)23-10-8-7-9-11-23)35-17-15-25(28(35)37)32-27(36)24-14-16-31-29(33-24)30(3,4)5/h7-11,14,16,20-22,25-26H,12-13,15,17-19H2,1-6H3,(H,32,36)/t21-,22+,25-,26-/m0/s1
• InChIKey: UVFZIAKTSOJPPE-DDOAZUFRSA-N
• XLogP: 3.46
• TPSA: 112.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.77
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-tert-butylpyrimidine-4-carboxamide?

The IUPAC name of N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-tert-butylpyrimidine-4-carboxamide (CID 90943369) is N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-tert-butylpyrimidine-4-carboxamide.

What is the SMILES notation for N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-tert-butylpyrimidine-4-carboxamide?

The canonical SMILES for N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-tert-butylpyrimidine-4-carboxamide is CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3ccnc(C(C)(C)C)n3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1.

What is the InChIKey of N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-tert-butylpyrimidine-4-carboxamide?

The InChIKey is UVFZIAKTSOJPPE-DDOAZUFRSA-N. The full InChI is InChI=1S/C30H43N5O4S/c1-20(2)34(6)22-12-13-26(21(18-22)19-40(38,39)23-10-8-7-9-11-23)35-17-15-25(28(35)37)32-27(36)24-14-16-31-29(33-24)30(3,4)5/h7-11,14,16,20-22,25-26H,12-13,15,17-19H2,1-6H3,(H,32,36)/t21-,22+,25-,26-/m0/s1.

What are the key properties of N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-tert-butylpyrimidine-4-carboxamide?

N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-tert-butylpyrimidine-4-carboxamide has a molecular weight of 569.77 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-tert-butylpyrimidine-4-carboxamide is sourced from PubChem (CID 90943369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).