(2S)-N-[(2S)-1-[(2S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

C23H31FN4O4 — CID 143838670

About (2S)-N-[(2S)-1-[(2S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-1-[(2S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 143838670) has the molecular formula C23H31FN4O4 and a molecular weight of 446.52 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(2S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
• PubChem CID: 143838670
• Molecular Formula: C23H31FN4O4
• Molecular Weight: 446.52 g/mol
• Exact Mass: 446.23
• IUPAC Name: (2S)-N-[(2S)-1-[(2S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(O)C[C@H]1C(=O)c1c[nH]c2cc(F)ccc12)C(C)(C)C
• InChI: InChI=1S/C23H31FN4O4/c1-12(25-5)21(31)27-20(23(2,3)4)22(32)28-11-14(29)9-18(28)19(30)16-10-26-17-8-13(24)6-7-15(16)17/h6-8,10,12,14,18,20,25-26,29H,9,11H2,1-5H3,(H,27,31)/t12-,14?,18-,20+/m0/s1
• InChIKey: QQRMTGDYZGFTSU-QJVJVSMZSA-N
• XLogP: 1.59
• TPSA: 114.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.52
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 143838670) is (2S)-N-[(2S)-1-[(2S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[(2S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(O)C[C@H]1C(=O)c1c[nH]c2cc(F)ccc12)C(C)(C)C.

What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The InChIKey is QQRMTGDYZGFTSU-QJVJVSMZSA-N. The full InChI is InChI=1S/C23H31FN4O4/c1-12(25-5)21(31)27-20(23(2,3)4)22(32)28-11-14(29)9-18(28)19(30)16-10-26-17-8-13(24)6-7-15(16)17/h6-8,10,12,14,18,20,25-26,29H,9,11H2,1-5H3,(H,27,31)/t12-,14?,18-,20+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?

(2S)-N-[(2S)-1-[(2S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 446.52 g/mol, XLogP of 1.59, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[(2S)-2-(6-fluoro-1H-indole-3-carbonyl)-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 143838670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).