(3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(2-tert-butyl-6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one

C33H44ClN5O3S — CID 69039723

About (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(2-tert-butyl-6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one

(3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(2-tert-butyl-6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one (PubChem CID 69039723) has the molecular formula C33H44ClN5O3S and a molecular weight of 626.27 g/mol. Its IUPAC name is (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(2-tert-butyl-6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(2-tert-butyl-6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one
• PubChem CID: 69039723
• Molecular Formula: C33H44ClN5O3S
• Molecular Weight: 626.27 g/mol
• Exact Mass: 625.29
• IUPAC Name: (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(2-tert-butyl-6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one
• SMILES: CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3nc(C(C)(C)C)nc4ccc(Cl)cc34)C2=O)[C@@H](CS(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C33H44ClN5O3S/c1-21(2)38(6)24-13-15-29(22(18-24)20-43(41,42)25-10-8-7-9-11-25)39-17-16-28(31(39)40)35-30-26-19-23(34)12-14-27(26)36-32(37-30)33(3,4)5/h7-12,14,19,21-22,24,28-29H,13,15-18,20H2,1-6H3,(H,35,36,37)/t22-,24-,28+,29+/m1/s1
• InChIKey: OTRBTYCICNMCHC-BXJOXRRUSA-N
• XLogP: 5.94
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.27
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(2-tert-butyl-6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one?

The IUPAC name of (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(2-tert-butyl-6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one (CID 69039723) is (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(2-tert-butyl-6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one.

What is the SMILES notation for (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(2-tert-butyl-6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one?

The canonical SMILES for (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(2-tert-butyl-6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one is CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3nc(C(C)(C)C)nc4ccc(Cl)cc34)C2=O)[C@@H](CS(=O)(=O)c2ccccc2)C1.

What is the InChIKey of (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(2-tert-butyl-6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one?

The InChIKey is OTRBTYCICNMCHC-BXJOXRRUSA-N. The full InChI is InChI=1S/C33H44ClN5O3S/c1-21(2)38(6)24-13-15-29(22(18-24)20-43(41,42)25-10-8-7-9-11-25)39-17-16-28(31(39)40)35-30-26-19-23(34)12-14-27(26)36-32(37-30)33(3,4)5/h7-12,14,19,21-22,24,28-29H,13,15-18,20H2,1-6H3,(H,35,36,37)/t22-,24-,28+,29+/m1/s1.

What are the key properties of (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(2-tert-butyl-6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one?

(3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(2-tert-butyl-6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one has a molecular weight of 626.27 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(2-tert-butyl-6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one is sourced from PubChem (CID 69039723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).