tert-butyl-[(2R)-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid

C38H50N6O4 — CID 66784441

About tert-butyl-[(2R)-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid

tert-butyl-[(2R)-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid (PubChem CID 66784441) has the molecular formula C38H50N6O4 and a molecular weight of 654.86 g/mol. Its IUPAC name is tert-butyl-[(2R)-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(2R)-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid
• PubChem CID: 66784441
• Molecular Formula: C38H50N6O4
• Molecular Weight: 654.86 g/mol
• Exact Mass: 654.39
• IUPAC Name: tert-butyl-[(2R)-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(-c4ccc(N(C)C)nc4)cc3)N(C(=O)O)C(C)(C)C)C2)nc2ccccc21
• InChI: InChI=1S/C38H50N6O4/c1-38(2,3)44(37(46)47)31(23-27-14-16-28(17-15-27)29-18-19-34(39-25-29)41(4)5)24-35(45)42-20-9-11-30(26-42)36-40-32-12-7-8-13-33(32)43(36)21-10-22-48-6/h7-8,12-19,25,30-31H,9-11,20-24,26H2,1-6H3,(H,46,47)/t30-,31-/m1/s1
• InChIKey: DGSCNGZUDRQRJB-FIRIVFDPSA-N
• XLogP: 6.69
• TPSA: 104.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.86
LogP ≤ 5	6.69
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 tert-butyl-[(2R)-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?

The IUPAC name of tert-butyl-[(2R)-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid (CID 66784441) is tert-butyl-[(2R)-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[(2R)-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?

The canonical SMILES for tert-butyl-[(2R)-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid is COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(-c4ccc(N(C)C)nc4)cc3)N(C(=O)O)C(C)(C)C)C2)nc2ccccc21.

What is the InChIKey of tert-butyl-[(2R)-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?

The InChIKey is DGSCNGZUDRQRJB-FIRIVFDPSA-N. The full InChI is InChI=1S/C38H50N6O4/c1-38(2,3)44(37(46)47)31(23-27-14-16-28(17-15-27)29-18-19-34(39-25-29)41(4)5)24-35(45)42-20-9-11-30(26-42)36-40-32-12-7-8-13-33(32)43(36)21-10-22-48-6/h7-8,12-19,25,30-31H,9-11,20-24,26H2,1-6H3,(H,46,47)/t30-,31-/m1/s1.

What are the key properties of tert-butyl-[(2R)-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?

tert-butyl-[(2R)-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid has a molecular weight of 654.86 g/mol, XLogP of 6.69, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2R)-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 66784441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).