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

C36H54N4O7 — CID 67321667

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

(3S,5R)-2-tert-butyl-3-[[1-(4-methoxybutyl)-5-(2-methoxyphenyl)pyrrole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid (PubChem CID 67321667) has the molecular formula C36H54N4O7 and a molecular weight of 654.85 g/mol. Its IUPAC name is (3S,5R)-2-tert-butyl-3-[[1-(4-methoxybutyl)-5-(2-methoxyphenyl)pyrrole-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-(2-methoxyphenyl)pyrrole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid
• PubChem CID: 67321667
• Molecular Formula: C36H54N4O7
• Molecular Weight: 654.85 g/mol
• Exact Mass: 654.40
• IUPAC Name: (3S,5R)-2-tert-butyl-3-[[1-(4-methoxybutyl)-5-(2-methoxyphenyl)pyrrole-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-c1ccccc1OC
• InChI: InChI=1S/C36H54N4O7/c1-25(2)23-39(30-22-26(33(41)37-17-20-47-21-18-37)24-40(35(43)44)32(30)36(3,4)5)34(42)29-15-14-28(38(29)16-10-11-19-45-6)27-12-8-9-13-31(27)46-7/h8-9,12-15,25-26,30,32H,10-11,16-24H2,1-7H3,(H,43,44)/t26-,30+,32?/m1/s1
• InChIKey: ZVIJDEMFVSGGAE-YGLZABHYSA-N
• XLogP: 5.33
• TPSA: 113.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.85
LogP ≤ 5	5.33
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-(2-methoxyphenyl)pyrrole-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-(2-methoxyphenyl)pyrrole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid (CID 67321667) is (3S,5R)-2-tert-butyl-3-[[1-(4-methoxybutyl)-5-(2-methoxyphenyl)pyrrole-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-(2-methoxyphenyl)pyrrole-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-(2-methoxyphenyl)pyrrole-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-c1ccccc1OC.

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

The InChIKey is ZVIJDEMFVSGGAE-YGLZABHYSA-N. The full InChI is InChI=1S/C36H54N4O7/c1-25(2)23-39(30-22-26(33(41)37-17-20-47-21-18-37)24-40(35(43)44)32(30)36(3,4)5)34(42)29-15-14-28(38(29)16-10-11-19-45-6)27-12-8-9-13-31(27)46-7/h8-9,12-15,25-26,30,32H,10-11,16-24H2,1-7H3,(H,43,44)/t26-,30+,32?/m1/s1.

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

(3S,5R)-2-tert-butyl-3-[[1-(4-methoxybutyl)-5-(2-methoxyphenyl)pyrrole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid has a molecular weight of 654.85 g/mol, XLogP of 5.33, 12 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-(2-methoxyphenyl)pyrrole-2-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67321667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).