methyl 1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]phenyl]piperidine-4-carboxylate

C38H53N5O6 — CID 66786954

About methyl 1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]phenyl]piperidine-4-carboxylate

methyl 1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]phenyl]piperidine-4-carboxylate (PubChem CID 66786954) has the molecular formula C38H53N5O6 and a molecular weight of 675.87 g/mol. Its IUPAC name is methyl 1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]phenyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]phenyl]piperidine-4-carboxylate
• PubChem CID: 66786954
• Molecular Formula: C38H53N5O6
• Molecular Weight: 675.87 g/mol
• Exact Mass: 675.40
• IUPAC Name: methyl 1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]phenyl]piperidine-4-carboxylate
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(N4CCC(C(=O)OC)CC4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21
• InChI: InChI=1S/C38H53N5O6/c1-38(2,3)49-37(46)39-30(24-27-13-15-31(16-14-27)41-21-17-28(18-22-41)36(45)48-5)25-34(44)42-19-8-10-29(26-42)35-40-32-11-6-7-12-33(32)43(35)20-9-23-47-4/h6-7,11-16,28-30H,8-10,17-26H2,1-5H3,(H,39,46)/t29-,30-/m1/s1
• InChIKey: BXWNDJZGMWLCIP-LOYHVIPDSA-N
• XLogP: 5.69
• TPSA: 115.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.87
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]phenyl]piperidine-4-carboxylate?

The IUPAC name of methyl 1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]phenyl]piperidine-4-carboxylate (CID 66786954) is methyl 1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]phenyl]piperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]phenyl]piperidine-4-carboxylate?

The canonical SMILES for methyl 1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]phenyl]piperidine-4-carboxylate is COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(N4CCC(C(=O)OC)CC4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21.

What is the InChIKey of methyl 1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]phenyl]piperidine-4-carboxylate?

The InChIKey is BXWNDJZGMWLCIP-LOYHVIPDSA-N. The full InChI is InChI=1S/C38H53N5O6/c1-38(2,3)49-37(46)39-30(24-27-13-15-31(16-14-27)41-21-17-28(18-22-41)36(45)48-5)25-34(44)42-19-8-10-29(26-42)35-40-32-11-6-7-12-33(32)43(35)20-9-23-47-4/h6-7,11-16,28-30H,8-10,17-26H2,1-5H3,(H,39,46)/t29-,30-/m1/s1.

What are the key properties of methyl 1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]phenyl]piperidine-4-carboxylate?

methyl 1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]phenyl]piperidine-4-carboxylate has a molecular weight of 675.87 g/mol, XLogP of 5.69, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 66786954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).