tert-butyl N-[(2R)-1-[4-[4-[(2-hydroxyacetyl)amino]phenyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate

C39H49N5O6 — CID 66792366

About tert-butyl N-[(2R)-1-[4-[4-[(2-hydroxyacetyl)amino]phenyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-1-[4-[4-[(2-hydroxyacetyl)amino]phenyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (PubChem CID 66792366) has the molecular formula C39H49N5O6 and a molecular weight of 683.85 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-[4-[(2-hydroxyacetyl)amino]phenyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[4-[4-[(2-hydroxyacetyl)amino]phenyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
• PubChem CID: 66792366
• Molecular Formula: C39H49N5O6
• Molecular Weight: 683.85 g/mol
• Exact Mass: 683.37
• IUPAC Name: tert-butyl N-[(2R)-1-[4-[4-[(2-hydroxyacetyl)amino]phenyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(-c4ccc(NC(=O)CO)cc4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21
• InChI: InChI=1S/C39H49N5O6/c1-39(2,3)50-38(48)41-32(23-27-12-14-28(15-13-27)29-16-18-31(19-17-29)40-35(46)26-45)24-36(47)43-20-7-9-30(25-43)37-42-33-10-5-6-11-34(33)44(37)21-8-22-49-4/h5-6,10-19,30,32,45H,7-9,20-26H2,1-4H3,(H,40,46)(H,41,48)/t30-,32-/m1/s1
• InChIKey: ZSWBXAGRLDULIM-XLJNKUFUSA-N
• XLogP: 5.90
• TPSA: 135.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.85
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
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 N-[(2R)-1-[4-[4-[(2-hydroxyacetyl)amino]phenyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[4-[4-[(2-hydroxyacetyl)amino]phenyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (CID 66792366) is tert-butyl N-[(2R)-1-[4-[4-[(2-hydroxyacetyl)amino]phenyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[4-[4-[(2-hydroxyacetyl)amino]phenyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[4-[4-[(2-hydroxyacetyl)amino]phenyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(-c4ccc(NC(=O)CO)cc4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21.

What is the InChIKey of tert-butyl N-[(2R)-1-[4-[4-[(2-hydroxyacetyl)amino]phenyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

The InChIKey is ZSWBXAGRLDULIM-XLJNKUFUSA-N. The full InChI is InChI=1S/C39H49N5O6/c1-39(2,3)50-38(48)41-32(23-27-12-14-28(15-13-27)29-16-18-31(19-17-29)40-35(46)26-45)24-36(47)43-20-7-9-30(25-43)37-42-33-10-5-6-11-34(33)44(37)21-8-22-49-4/h5-6,10-19,30,32,45H,7-9,20-26H2,1-4H3,(H,40,46)(H,41,48)/t30-,32-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-[4-[4-[(2-hydroxyacetyl)amino]phenyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[4-[4-[(2-hydroxyacetyl)amino]phenyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate has a molecular weight of 683.85 g/mol, XLogP of 5.90, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[4-[4-[(2-hydroxyacetyl)amino]phenyl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 66792366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).