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

C38H55N5O5 — CID 66791924

About tert-butyl N-[(2R)-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]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-hydroxyethyl)piperidin-1-yl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (PubChem CID 66791924) has the molecular formula C38H55N5O5 and a molecular weight of 661.89 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]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-hydroxyethyl)piperidin-1-yl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
• PubChem CID: 66791924
• Molecular Formula: C38H55N5O5
• Molecular Weight: 661.89 g/mol
• Exact Mass: 661.42
• IUPAC Name: tert-butyl N-[(2R)-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]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(N4CCC(CCO)CC4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21
• InChI: InChI=1S/C38H55N5O5/c1-38(2,3)48-37(46)39-31(25-29-12-14-32(15-13-29)41-21-16-28(17-22-41)18-23-44)26-35(45)42-19-7-9-30(27-42)36-40-33-10-5-6-11-34(33)43(36)20-8-24-47-4/h5-6,10-15,28,30-31,44H,7-9,16-27H2,1-4H3,(H,39,46)/t30-,31-/m1/s1
• InChIKey: GIGRUQOLXCLCII-FIRIVFDPSA-N
• XLogP: 5.90
• TPSA: 109.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.89
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 tert-butyl N-[(2R)-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]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-hydroxyethyl)piperidin-1-yl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (CID 66791924) is tert-butyl N-[(2R)-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]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-hydroxyethyl)piperidin-1-yl]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-hydroxyethyl)piperidin-1-yl]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(N4CCC(CCO)CC4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21.

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

The InChIKey is GIGRUQOLXCLCII-FIRIVFDPSA-N. The full InChI is InChI=1S/C38H55N5O5/c1-38(2,3)48-37(46)39-31(25-29-12-14-32(15-13-29)41-21-16-28(17-22-41)18-23-44)26-35(45)42-19-7-9-30(27-42)36-40-33-10-5-6-11-34(33)43(36)20-8-24-47-4/h5-6,10-15,28,30-31,44H,7-9,16-27H2,1-4H3,(H,39,46)/t30-,31-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]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-hydroxyethyl)piperidin-1-yl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate has a molecular weight of 661.89 g/mol, XLogP of 5.90, 13 rotatable bonds, 2 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-hydroxyethyl)piperidin-1-yl]phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 66791924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).