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

C29H42N4O6 — CID 67321082

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

(3S,5R)-3-[[1-(4-methoxybutyl)indole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid (PubChem CID 67321082) has the molecular formula C29H42N4O6 and a molecular weight of 542.68 g/mol. Its IUPAC name is (3S,5R)-3-[[1-(4-methoxybutyl)indole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S,5R)-3-[[1-(4-methoxybutyl)indole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid
• PubChem CID: 67321082
• Molecular Formula: C29H42N4O6
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.31
• IUPAC Name: (3S,5R)-3-[[1-(4-methoxybutyl)indole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid
• SMILES: COCCCCn1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(=O)N3CCOCC3)CN(C(=O)O)C2)cc2ccccc21
• InChI: InChI=1S/C29H42N4O6/c1-21(2)18-33(24-16-23(19-31(20-24)29(36)37)27(34)30-11-14-39-15-12-30)28(35)26-17-22-8-4-5-9-25(22)32(26)10-6-7-13-38-3/h4-5,8-9,17,21,23-24H,6-7,10-16,18-20H2,1-3H3,(H,36,37)/t23-,24+/m1/s1
• InChIKey: LZCILHQJNARFTQ-RPWUZVMVSA-N
• XLogP: 3.39
• TPSA: 104.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[1-(4-methoxybutyl)indole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid?

The IUPAC name of (3S,5R)-3-[[1-(4-methoxybutyl)indole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid (CID 67321082) is (3S,5R)-3-[[1-(4-methoxybutyl)indole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid.

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

The canonical SMILES for (3S,5R)-3-[[1-(4-methoxybutyl)indole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid is COCCCCn1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(=O)N3CCOCC3)CN(C(=O)O)C2)cc2ccccc21.

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

The InChIKey is LZCILHQJNARFTQ-RPWUZVMVSA-N. The full InChI is InChI=1S/C29H42N4O6/c1-21(2)18-33(24-16-23(19-31(20-24)29(36)37)27(34)30-11-14-39-15-12-30)28(35)26-17-22-8-4-5-9-25(22)32(26)10-6-7-13-38-3/h4-5,8-9,17,21,23-24H,6-7,10-16,18-20H2,1-3H3,(H,36,37)/t23-,24+/m1/s1.

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

(3S,5R)-3-[[1-(4-methoxybutyl)indole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid has a molecular weight of 542.68 g/mol, XLogP of 3.39, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-3-[[1-(4-methoxybutyl)indole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67321082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).