(3S,5R)-3-[[4-bromo-1-(4-methoxybutyl)imidazole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid

C24H38BrN5O6 — CID 68826070

About (3S,5R)-3-[[4-bromo-1-(4-methoxybutyl)imidazole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid

(3S,5R)-3-[[4-bromo-1-(4-methoxybutyl)imidazole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid (PubChem CID 68826070) has the molecular formula C24H38BrN5O6 and a molecular weight of 572.50 g/mol. Its IUPAC name is (3S,5R)-3-[[4-bromo-1-(4-methoxybutyl)imidazole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S,5R)-3-[[4-bromo-1-(4-methoxybutyl)imidazole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid
• PubChem CID: 68826070
• Molecular Formula: C24H38BrN5O6
• Molecular Weight: 572.50 g/mol
• Exact Mass: 571.20
• IUPAC Name: (3S,5R)-3-[[4-bromo-1-(4-methoxybutyl)imidazole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid
• SMILES: COCCCCn1cc(Br)nc1C(=O)N(CC(C)C)[C@H]1C[C@@H](C(=O)N2CCOCC2)CN(C(=O)O)C1
• InChI: InChI=1S/C24H38BrN5O6/c1-17(2)13-30(23(32)21-26-20(25)16-28(21)6-4-5-9-35-3)19-12-18(14-29(15-19)24(33)34)22(31)27-7-10-36-11-8-27/h16-19H,4-15H2,1-3H3,(H,33,34)/t18-,19+/m1/s1
• InChIKey: PGICTDPRKDRYNC-MOPGFXCFSA-N
• XLogP: 2.40
• TPSA: 117.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.50
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[[4-bromo-1-(4-methoxybutyl)imidazole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid?

The IUPAC name of (3S,5R)-3-[[4-bromo-1-(4-methoxybutyl)imidazole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid (CID 68826070) is (3S,5R)-3-[[4-bromo-1-(4-methoxybutyl)imidazole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid.

What is the SMILES notation for (3S,5R)-3-[[4-bromo-1-(4-methoxybutyl)imidazole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid?

The canonical SMILES for (3S,5R)-3-[[4-bromo-1-(4-methoxybutyl)imidazole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid is COCCCCn1cc(Br)nc1C(=O)N(CC(C)C)[C@H]1C[C@@H](C(=O)N2CCOCC2)CN(C(=O)O)C1.

What is the InChIKey of (3S,5R)-3-[[4-bromo-1-(4-methoxybutyl)imidazole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid?

The InChIKey is PGICTDPRKDRYNC-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H38BrN5O6/c1-17(2)13-30(23(32)21-26-20(25)16-28(21)6-4-5-9-35-3)19-12-18(14-29(15-19)24(33)34)22(31)27-7-10-36-11-8-27/h16-19H,4-15H2,1-3H3,(H,33,34)/t18-,19+/m1/s1.

What are the key properties of (3S,5R)-3-[[4-bromo-1-(4-methoxybutyl)imidazole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid?

(3S,5R)-3-[[4-bromo-1-(4-methoxybutyl)imidazole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid has a molecular weight of 572.50 g/mol, XLogP of 2.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-3-[[4-bromo-1-(4-methoxybutyl)imidazole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 68826070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).