(2R)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-2-methyloct-6-ynoic acid

C34H37N3O3 — CID 153433588

About (2R)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-2-methyloct-6-ynoic acid

(2R)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-2-methyloct-6-ynoic acid (PubChem CID 153433588) has the molecular formula C34H37N3O3 and a molecular weight of 535.69 g/mol. Its IUPAC name is (2R)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-2-methyloct-6-ynoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-2-methyloct-6-ynoic acid
• PubChem CID: 153433588
• Molecular Formula: C34H37N3O3
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.28
• IUPAC Name: (2R)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-2-methyloct-6-ynoic acid
• SMILES: CC#CCCC[C@@](C)(/N=C(\c1ccccc1)c1ccccc1NC(=O)C1CCCN1Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C34H37N3O3/c1-3-4-5-14-23-34(2,33(39)40)36-31(27-18-10-7-11-19-27)28-20-12-13-21-29(28)35-32(38)30-22-15-24-37(30)25-26-16-8-6-9-17-26/h6-13,16-21,30H,5,14-15,22-25H2,1-2H3,(H,35,38)(H,39,40)/b36-31+/t30?,34-/m1/s1
• InChIKey: KFFFEUGGNNPQBP-RIJRGHRVSA-N
• XLogP: 6.16
• TPSA: 82.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-2-methyloct-6-ynoic acid?

The IUPAC name of (2R)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-2-methyloct-6-ynoic acid (CID 153433588) is (2R)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-2-methyloct-6-ynoic acid.

What is the SMILES notation for (2R)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-2-methyloct-6-ynoic acid?

The canonical SMILES for (2R)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-2-methyloct-6-ynoic acid is CC#CCCC[C@@](C)(/N=C(\c1ccccc1)c1ccccc1NC(=O)C1CCCN1Cc1ccccc1)C(=O)O.

What is the InChIKey of (2R)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-2-methyloct-6-ynoic acid?

The InChIKey is KFFFEUGGNNPQBP-RIJRGHRVSA-N. The full InChI is InChI=1S/C34H37N3O3/c1-3-4-5-14-23-34(2,33(39)40)36-31(27-18-10-7-11-19-27)28-20-12-13-21-29(28)35-32(38)30-22-15-24-37(30)25-26-16-8-6-9-17-26/h6-13,16-21,30H,5,14-15,22-25H2,1-2H3,(H,35,38)(H,39,40)/b36-31+/t30?,34-/m1/s1.

What are the key properties of (2R)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-2-methyloct-6-ynoic acid?

(2R)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-2-methyloct-6-ynoic acid has a molecular weight of 535.69 g/mol, XLogP of 6.16, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-2-methyloct-6-ynoic acid is sourced from PubChem (CID 153433588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).