2-[(2S)-1-[4-(5-fluoro-3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-(methylamino)pyrrolidine-1-carboxamide

C31H40FN5O3 — CID 140638188

About 2-[(2S)-1-[4-(5-fluoro-3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-(methylamino)pyrrolidine-1-carboxamide

2-[(2S)-1-[4-(5-fluoro-3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-(methylamino)pyrrolidine-1-carboxamide (PubChem CID 140638188) has the molecular formula C31H40FN5O3 and a molecular weight of 549.69 g/mol. Its IUPAC name is 2-[(2S)-1-[4-(5-fluoro-3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-(methylamino)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: 2-[(2S)-1-[4-(5-fluoro-3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-(methylamino)pyrrolidine-1-carboxamide
• PubChem CID: 140638188
• Molecular Formula: C31H40FN5O3
• Molecular Weight: 549.69 g/mol
• Exact Mass: 549.31
• IUPAC Name: 2-[(2S)-1-[4-(5-fluoro-3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-(methylamino)pyrrolidine-1-carboxamide
• SMILES: CNC1CCN(C(N)=O)C1[C@H](CCc1ccccc1)C(=O)N1CCC(N2C(=O)C(C)(C)c3cc(F)ccc32)CC1
• InChI: InChI=1S/C31H40FN5O3/c1-31(2)24-19-21(32)10-12-26(24)37(29(31)39)22-13-16-35(17-14-22)28(38)23(11-9-20-7-5-4-6-8-20)27-25(34-3)15-18-36(27)30(33)40/h4-8,10,12,19,22-23,25,27,34H,9,11,13-18H2,1-3H3,(H2,33,40)/t23-,25?,27?/m0/s1
• InChIKey: GUHGNOIUDSADMP-YUGHYIBKSA-N
• XLogP: 3.43
• TPSA: 98.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.69
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[4-(5-fluoro-3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-(methylamino)pyrrolidine-1-carboxamide?

The IUPAC name of 2-[(2S)-1-[4-(5-fluoro-3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-(methylamino)pyrrolidine-1-carboxamide (CID 140638188) is 2-[(2S)-1-[4-(5-fluoro-3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-(methylamino)pyrrolidine-1-carboxamide.

What is the SMILES notation for 2-[(2S)-1-[4-(5-fluoro-3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-(methylamino)pyrrolidine-1-carboxamide?

The canonical SMILES for 2-[(2S)-1-[4-(5-fluoro-3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-(methylamino)pyrrolidine-1-carboxamide is CNC1CCN(C(N)=O)C1[C@H](CCc1ccccc1)C(=O)N1CCC(N2C(=O)C(C)(C)c3cc(F)ccc32)CC1.

What is the InChIKey of 2-[(2S)-1-[4-(5-fluoro-3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-(methylamino)pyrrolidine-1-carboxamide?

The InChIKey is GUHGNOIUDSADMP-YUGHYIBKSA-N. The full InChI is InChI=1S/C31H40FN5O3/c1-31(2)24-19-21(32)10-12-26(24)37(29(31)39)22-13-16-35(17-14-22)28(38)23(11-9-20-7-5-4-6-8-20)27-25(34-3)15-18-36(27)30(33)40/h4-8,10,12,19,22-23,25,27,34H,9,11,13-18H2,1-3H3,(H2,33,40)/t23-,25?,27?/m0/s1.

What are the key properties of 2-[(2S)-1-[4-(5-fluoro-3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-(methylamino)pyrrolidine-1-carboxamide?

2-[(2S)-1-[4-(5-fluoro-3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-(methylamino)pyrrolidine-1-carboxamide has a molecular weight of 549.69 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[4-(5-fluoro-3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]-3-(methylamino)pyrrolidine-1-carboxamide is sourced from PubChem (CID 140638188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).