tert-butyl (3S,5R)-3-[[1-cyclohexa-1,3-dien-1-yl-5-(4-hydroxybutyl)-2-methyl-4,5-dihydroimidazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate

C34H55N5O6 — CID 70237640

About tert-butyl (3S,5R)-3-[[1-cyclohexa-1,3-dien-1-yl-5-(4-hydroxybutyl)-2-methyl-4,5-dihydroimidazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate

tert-butyl (3S,5R)-3-[[1-cyclohexa-1,3-dien-1-yl-5-(4-hydroxybutyl)-2-methyl-4,5-dihydroimidazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate (PubChem CID 70237640) has the molecular formula C34H55N5O6 and a molecular weight of 629.84 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-[[1-cyclohexa-1,3-dien-1-yl-5-(4-hydroxybutyl)-2-methyl-4,5-dihydroimidazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,5R)-3-[[1-cyclohexa-1,3-dien-1-yl-5-(4-hydroxybutyl)-2-methyl-4,5-dihydroimidazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
• PubChem CID: 70237640
• Molecular Formula: C34H55N5O6
• Molecular Weight: 629.84 g/mol
• Exact Mass: 629.42
• IUPAC Name: tert-butyl (3S,5R)-3-[[1-cyclohexa-1,3-dien-1-yl-5-(4-hydroxybutyl)-2-methyl-4,5-dihydroimidazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
• SMILES: CC1=NC(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(=O)N3CCOCC3)CN(C(=O)OC(C)(C)C)C2)C(CCCCO)N1C1=CC=CCC1
• InChI: InChI=1S/C34H55N5O6/c1-24(2)21-38(32(42)30-29(14-10-11-17-40)39(25(3)35-30)27-12-8-7-9-13-27)28-20-26(31(41)36-15-18-44-19-16-36)22-37(23-28)33(43)45-34(4,5)6/h7-8,12,24,26,28-30,40H,9-11,13-23H2,1-6H3/t26-,28+,29?,30?/m1/s1
• InChIKey: ZCUXNRDRHXADEL-XTWDHKKOSA-N
• XLogP: 3.82
• TPSA: 115.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.84
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3-[[1-cyclohexa-1,3-dien-1-yl-5-(4-hydroxybutyl)-2-methyl-4,5-dihydroimidazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,5R)-3-[[1-cyclohexa-1,3-dien-1-yl-5-(4-hydroxybutyl)-2-methyl-4,5-dihydroimidazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate (CID 70237640) is tert-butyl (3S,5R)-3-[[1-cyclohexa-1,3-dien-1-yl-5-(4-hydroxybutyl)-2-methyl-4,5-dihydroimidazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,5R)-3-[[1-cyclohexa-1,3-dien-1-yl-5-(4-hydroxybutyl)-2-methyl-4,5-dihydroimidazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,5R)-3-[[1-cyclohexa-1,3-dien-1-yl-5-(4-hydroxybutyl)-2-methyl-4,5-dihydroimidazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate is CC1=NC(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(=O)N3CCOCC3)CN(C(=O)OC(C)(C)C)C2)C(CCCCO)N1C1=CC=CCC1.

What is the InChIKey of tert-butyl (3S,5R)-3-[[1-cyclohexa-1,3-dien-1-yl-5-(4-hydroxybutyl)-2-methyl-4,5-dihydroimidazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?

The InChIKey is ZCUXNRDRHXADEL-XTWDHKKOSA-N. The full InChI is InChI=1S/C34H55N5O6/c1-24(2)21-38(32(42)30-29(14-10-11-17-40)39(25(3)35-30)27-12-8-7-9-13-27)28-20-26(31(41)36-15-18-44-19-16-36)22-37(23-28)33(43)45-34(4,5)6/h7-8,12,24,26,28-30,40H,9-11,13-23H2,1-6H3/t26-,28+,29?,30?/m1/s1.

What are the key properties of tert-butyl (3S,5R)-3-[[1-cyclohexa-1,3-dien-1-yl-5-(4-hydroxybutyl)-2-methyl-4,5-dihydroimidazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?

tert-butyl (3S,5R)-3-[[1-cyclohexa-1,3-dien-1-yl-5-(4-hydroxybutyl)-2-methyl-4,5-dihydroimidazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate has a molecular weight of 629.84 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,5R)-3-[[1-cyclohexa-1,3-dien-1-yl-5-(4-hydroxybutyl)-2-methyl-4,5-dihydroimidazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 70237640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).