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

C38H55N5O4 — CID 66791600

IUPACtert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate
SMILESCCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(N4CCC(CCO)CC4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21
InChIInChI=1S/C38H55N5O4/c1-5-6-21-43-34-12-8-7-11-33(34)40-36(43)30-10-9-20-42(27-30)35(45)26-31(39-37(46)47-38(2,3)4)25-29-13-15-32(16-14-29)41-22-17-28(18-23-41)19-24-44/h7-8,11-16,28,30-31,44H,5-6,9-10,17-27H2,1-4H3,(H,39,46)/t30-,31-/m1/s1
InChIKeyHLJJBLFDHFUHAW-FIRIVFDPSA-N
MW645.89 g/mol
LogP6.67
Rot. Bonds12

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

tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate (PubChem CID 66791600) has the molecular formula C38H55N5O4 and a molecular weight of 645.89 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate
PubChem CID66791600
Molecular FormulaC38H55N5O4
Molecular Weight645.89 g/mol
Exact Mass645.43
IUPAC Nametert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate
SMILESCCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(N4CCC(CCO)CC4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21
InChIInChI=1S/C38H55N5O4/c1-5-6-21-43-34-12-8-7-11-33(34)40-36(43)30-10-9-20-42(27-30)35(45)26-31(39-37(46)47-38(2,3)4)25-29-13-15-32(16-14-29)41-22-17-28(18-23-41)19-24-44/h7-8,11-16,28,30-31,44H,5-6,9-10,17-27H2,1-4H3,(H,39,46)/t30-,31-/m1/s1
InChIKeyHLJJBLFDHFUHAW-FIRIVFDPSA-N
XLogP6.67
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.89
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate (CID 66791600) is tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate is CCCCn1c([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)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate?
The InChIKey is HLJJBLFDHFUHAW-FIRIVFDPSA-N. The full InChI is InChI=1S/C38H55N5O4/c1-5-6-21-43-34-12-8-7-11-33(34)40-36(43)30-10-9-20-42(27-30)35(45)26-31(39-37(46)47-38(2,3)4)25-29-13-15-32(16-14-29)41-22-17-28(18-23-41)19-24-44/h7-8,11-16,28,30-31,44H,5-6,9-10,17-27H2,1-4H3,(H,39,46)/t30-,31-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate has a molecular weight of 645.89 g/mol, XLogP of 6.67, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-[4-(2-hydroxyethyl)piperidin-1-yl]phenyl]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 66791600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).