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

C34H51N5O6 — CID 67322294

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

(3S,5R)-2-tert-butyl-3-[[1-(4-methoxybutyl)-5-pyridin-3-ylpyrrole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid (PubChem CID 67322294) has the molecular formula C34H51N5O6 and a molecular weight of 625.81 g/mol. Its IUPAC name is (3S,5R)-2-tert-butyl-3-[[1-(4-methoxybutyl)-5-pyridin-3-ylpyrrole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S,5R)-2-tert-butyl-3-[[1-(4-methoxybutyl)-5-pyridin-3-ylpyrrole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid
• PubChem CID: 67322294
• Molecular Formula: C34H51N5O6
• Molecular Weight: 625.81 g/mol
• Exact Mass: 625.38
• IUPAC Name: (3S,5R)-2-tert-butyl-3-[[1-(4-methoxybutyl)-5-pyridin-3-ylpyrrole-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)C2C(C)(C)C)ccc1-c1cccnc1
• InChI: InChI=1S/C34H51N5O6/c1-24(2)22-38(32(41)28-12-11-27(25-10-9-13-35-21-25)37(28)14-7-8-17-44-6)29-20-26(31(40)36-15-18-45-19-16-36)23-39(33(42)43)30(29)34(3,4)5/h9-13,21,24,26,29-30H,7-8,14-20,22-23H2,1-6H3,(H,42,43)/t26-,29+,30?/m1/s1
• InChIKey: AJNGFJRDJIGHFN-MRYMHDLASA-N
• XLogP: 4.72
• TPSA: 117.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.81
LogP ≤ 5	4.72
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)-2-tert-butyl-3-[[1-(4-methoxybutyl)-5-pyridin-3-ylpyrrole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid?

The IUPAC name of (3S,5R)-2-tert-butyl-3-[[1-(4-methoxybutyl)-5-pyridin-3-ylpyrrole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid (CID 67322294) is (3S,5R)-2-tert-butyl-3-[[1-(4-methoxybutyl)-5-pyridin-3-ylpyrrole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid.

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

The canonical SMILES for (3S,5R)-2-tert-butyl-3-[[1-(4-methoxybutyl)-5-pyridin-3-ylpyrrole-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)C2C(C)(C)C)ccc1-c1cccnc1.

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

The InChIKey is AJNGFJRDJIGHFN-MRYMHDLASA-N. The full InChI is InChI=1S/C34H51N5O6/c1-24(2)22-38(32(41)28-12-11-27(25-10-9-13-35-21-25)37(28)14-7-8-17-44-6)29-20-26(31(40)36-15-18-45-19-16-36)23-39(33(42)43)30(29)34(3,4)5/h9-13,21,24,26,29-30H,7-8,14-20,22-23H2,1-6H3,(H,42,43)/t26-,29+,30?/m1/s1.

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

(3S,5R)-2-tert-butyl-3-[[1-(4-methoxybutyl)-5-pyridin-3-ylpyrrole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid has a molecular weight of 625.81 g/mol, XLogP of 4.72, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-2-tert-butyl-3-[[1-(4-methoxybutyl)-5-pyridin-3-ylpyrrole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67322294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).