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

C37H52N4O4S — CID 21088310

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

4-(1-adamantyl)-N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 21088310) has the molecular formula C37H52N4O4S and a molecular weight of 648.91 g/mol. Its IUPAC name is 4-(1-adamantyl)-N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-(1-adamantyl)-N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
• PubChem CID: 21088310
• Molecular Formula: C37H52N4O4S
• Molecular Weight: 648.91 g/mol
• Exact Mass: 648.37
• IUPAC Name: 4-(1-adamantyl)-N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
• SMILES: CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cc(C45CC6CC(CC(C6)C4)C5)cn3C)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C37H52N4O4S/c1-24(2)40(4)30-10-11-33(28(17-30)23-46(44,45)31-8-6-5-7-9-31)41-13-12-32(36(41)43)38-35(42)34-18-29(22-39(34)3)37-19-25-14-26(20-37)16-27(15-25)21-37/h5-9,18,22,24-28,30,32-33H,10-17,19-21,23H2,1-4H3,(H,38,42)/t25?,26?,27?,28-,30+,32-,33-,37?/m0/s1
• InChIKey: WRKIAGUCXJICQX-UACZXFPJSA-N
• XLogP: 5.18
• TPSA: 91.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.91
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-(1-adamantyl)-N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide (CID 21088310) is 4-(1-adamantyl)-N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide.

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

The canonical SMILES for 4-(1-adamantyl)-N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide is CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cc(C45CC6CC(CC(C6)C4)C5)cn3C)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1.

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

The InChIKey is WRKIAGUCXJICQX-UACZXFPJSA-N. The full InChI is InChI=1S/C37H52N4O4S/c1-24(2)40(4)30-10-11-33(28(17-30)23-46(44,45)31-8-6-5-7-9-31)41-13-12-32(36(41)43)38-35(42)34-18-29(22-39(34)3)37-19-25-14-26(20-37)16-27(15-25)21-37/h5-9,18,22,24-28,30,32-33H,10-17,19-21,23H2,1-4H3,(H,38,42)/t25?,26?,27?,28-,30+,32-,33-,37?/m0/s1.

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

4-(1-adamantyl)-N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 648.91 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-adamantyl)-N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 21088310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).