[[(3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(thiophene-2-carbonyl)pyrrolidine-3-carbonyl]amino] 2,2,2-trifluoroacetate

C30H25F3N4O6S — CID 87907468

About [[(3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(thiophene-2-carbonyl)pyrrolidine-3-carbonyl]amino] 2,2,2-trifluoroacetate

[[(3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(thiophene-2-carbonyl)pyrrolidine-3-carbonyl]amino] 2,2,2-trifluoroacetate (PubChem CID 87907468) has the molecular formula C30H25F3N4O6S and a molecular weight of 626.61 g/mol. Its IUPAC name is [[(3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(thiophene-2-carbonyl)pyrrolidine-3-carbonyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[(3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(thiophene-2-carbonyl)pyrrolidine-3-carbonyl]amino] 2,2,2-trifluoroacetate
• PubChem CID: 87907468
• Molecular Formula: C30H25F3N4O6S
• Molecular Weight: 626.61 g/mol
• Exact Mass: 626.14
• IUPAC Name: [[(3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(thiophene-2-carbonyl)pyrrolidine-3-carbonyl]amino] 2,2,2-trifluoroacetate
• SMILES: Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)c4cccs4)C[C@@H]3C(=O)NOC(=O)C(F)(F)F)cc2)c2ccccc2n1
• InChI: InChI=1S/C30H25F3N4O6S/c1-17-13-19(21-5-2-3-6-23(21)34-17)16-42-20-10-8-18(9-11-20)26(38)35-24-15-37(28(40)25-7-4-12-44-25)14-22(24)27(39)36-43-29(41)30(31,32)33/h2-13,22,24H,14-16H2,1H3,(H,35,38)(H,36,39)/t22-,24+/m0/s1
• InChIKey: MMVMLSGOAMAITF-LADGPHEKSA-N
• XLogP: 4.19
• TPSA: 126.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.61
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(thiophene-2-carbonyl)pyrrolidine-3-carbonyl]amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[(3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(thiophene-2-carbonyl)pyrrolidine-3-carbonyl]amino] 2,2,2-trifluoroacetate (CID 87907468) is [[(3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(thiophene-2-carbonyl)pyrrolidine-3-carbonyl]amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[(3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(thiophene-2-carbonyl)pyrrolidine-3-carbonyl]amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[(3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(thiophene-2-carbonyl)pyrrolidine-3-carbonyl]amino] 2,2,2-trifluoroacetate is Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)c4cccs4)C[C@@H]3C(=O)NOC(=O)C(F)(F)F)cc2)c2ccccc2n1.

What is the InChIKey of [[(3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(thiophene-2-carbonyl)pyrrolidine-3-carbonyl]amino] 2,2,2-trifluoroacetate?

The InChIKey is MMVMLSGOAMAITF-LADGPHEKSA-N. The full InChI is InChI=1S/C30H25F3N4O6S/c1-17-13-19(21-5-2-3-6-23(21)34-17)16-42-20-10-8-18(9-11-20)26(38)35-24-15-37(28(40)25-7-4-12-44-25)14-22(24)27(39)36-43-29(41)30(31,32)33/h2-13,22,24H,14-16H2,1H3,(H,35,38)(H,36,39)/t22-,24+/m0/s1.

What are the key properties of [[(3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(thiophene-2-carbonyl)pyrrolidine-3-carbonyl]amino] 2,2,2-trifluoroacetate?

[[(3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(thiophene-2-carbonyl)pyrrolidine-3-carbonyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 626.61 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-(thiophene-2-carbonyl)pyrrolidine-3-carbonyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87907468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).