(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-(2-oxo-1,3-dihydroindol-6-yl)butanamide

C27H30N4O3S — CID 140763259

About (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-(2-oxo-1,3-dihydroindol-6-yl)butanamide

(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-(2-oxo-1,3-dihydroindol-6-yl)butanamide (PubChem CID 140763259) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-(2-oxo-1,3-dihydroindol-6-yl)butanamide.

Molecular Properties

• Compound Name: (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-(2-oxo-1,3-dihydroindol-6-yl)butanamide
• PubChem CID: 140763259
• Molecular Formula: C27H30N4O3S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.20
• IUPAC Name: (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-(2-oxo-1,3-dihydroindol-6-yl)butanamide
• SMILES: CNC(=O)C(c1ccc2c(c1)NC(=O)C2)[C@H](CN1CC[C@H](O)C1)c1cccc(-c2nc(C)cs2)c1
• InChI: InChI=1S/C27H30N4O3S/c1-16-15-35-27(29-16)20-5-3-4-17(10-20)22(14-31-9-8-21(32)13-31)25(26(34)28-2)19-7-6-18-12-24(33)30-23(18)11-19/h3-7,10-11,15,21-22,25,32H,8-9,12-14H2,1-2H3,(H,28,34)(H,30,33)/t21-,22+,25?/m0/s1
• InChIKey: JHKRFTFBHMJYLF-FQTTXOOSSA-N
• XLogP: 3.29
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-(2-oxo-1,3-dihydroindol-6-yl)butanamide?

The IUPAC name of (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-(2-oxo-1,3-dihydroindol-6-yl)butanamide (CID 140763259) is (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-(2-oxo-1,3-dihydroindol-6-yl)butanamide.

What is the SMILES notation for (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-(2-oxo-1,3-dihydroindol-6-yl)butanamide?

The canonical SMILES for (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-(2-oxo-1,3-dihydroindol-6-yl)butanamide is CNC(=O)C(c1ccc2c(c1)NC(=O)C2)[C@H](CN1CC[C@H](O)C1)c1cccc(-c2nc(C)cs2)c1.

What is the InChIKey of (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-(2-oxo-1,3-dihydroindol-6-yl)butanamide?

The InChIKey is JHKRFTFBHMJYLF-FQTTXOOSSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-16-15-35-27(29-16)20-5-3-4-17(10-20)22(14-31-9-8-21(32)13-31)25(26(34)28-2)19-7-6-18-12-24(33)30-23(18)11-19/h3-7,10-11,15,21-22,25,32H,8-9,12-14H2,1-2H3,(H,28,34)(H,30,33)/t21-,22+,25?/m0/s1.

What are the key properties of (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-(2-oxo-1,3-dihydroindol-6-yl)butanamide?

(3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-(2-oxo-1,3-dihydroindol-6-yl)butanamide has a molecular weight of 490.63 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-(2-oxo-1,3-dihydroindol-6-yl)butanamide is sourced from PubChem (CID 140763259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).