(2S,4S)-4-amino-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-(piperidine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide

C30H36N6O4 — CID 21341472

About (2S,4S)-4-amino-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-(piperidine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide

(2S,4S)-4-amino-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-(piperidine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide (PubChem CID 21341472) has the molecular formula C30H36N6O4 and a molecular weight of 544.66 g/mol. Its IUPAC name is (2S,4S)-4-amino-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-(piperidine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-4-amino-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-(piperidine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide
• PubChem CID: 21341472
• Molecular Formula: C30H36N6O4
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.28
• IUPAC Name: (2S,4S)-4-amino-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-(piperidine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide
• SMILES: N[C@]1(NC(=O)[C@H](O)CCc2ccccc2)C[C@@H](C(=O)Nc2cnc3ccccc3c2)N(C(=O)C2CCCCN2)C1
• InChI: InChI=1S/C30H36N6O4/c31-30(35-28(39)26(37)14-13-20-8-2-1-3-9-20)17-25(36(19-30)29(40)24-12-6-7-15-32-24)27(38)34-22-16-21-10-4-5-11-23(21)33-18-22/h1-5,8-11,16,18,24-26,32,37H,6-7,12-15,17,19,31H2,(H,34,38)(H,35,39)/t24?,25-,26+,30-/m0/s1
• InChIKey: IWBAOJDSSOXOGC-MBOWVNTMSA-N
• XLogP: 1.68
• TPSA: 149.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-(piperidine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-4-amino-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-(piperidine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide (CID 21341472) is (2S,4S)-4-amino-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-(piperidine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-4-amino-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-(piperidine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-4-amino-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-(piperidine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide is N[C@]1(NC(=O)[C@H](O)CCc2ccccc2)C[C@@H](C(=O)Nc2cnc3ccccc3c2)N(C(=O)C2CCCCN2)C1.

What is the InChIKey of (2S,4S)-4-amino-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-(piperidine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide?

The InChIKey is IWBAOJDSSOXOGC-MBOWVNTMSA-N. The full InChI is InChI=1S/C30H36N6O4/c31-30(35-28(39)26(37)14-13-20-8-2-1-3-9-20)17-25(36(19-30)29(40)24-12-6-7-15-32-24)27(38)34-22-16-21-10-4-5-11-23(21)33-18-22/h1-5,8-11,16,18,24-26,32,37H,6-7,12-15,17,19,31H2,(H,34,38)(H,35,39)/t24?,25-,26+,30-/m0/s1.

What are the key properties of (2S,4S)-4-amino-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-(piperidine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide?

(2S,4S)-4-amino-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-(piperidine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide has a molecular weight of 544.66 g/mol, XLogP of 1.68, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-amino-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-(piperidine-2-carbonyl)-N-quinolin-3-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 21341472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).