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

C36H51N5O4 — CID 66791598

IUPACtert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-oxobutan-2-yl]carbamate
SMILESCCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(N4CCC(O)CC4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21
InChIInChI=1S/C36H51N5O4/c1-5-6-20-41-32-12-8-7-11-31(32)38-34(41)27-10-9-19-40(25-27)33(43)24-28(37-35(44)45-36(2,3)4)23-26-13-15-29(16-14-26)39-21-17-30(42)18-22-39/h7-8,11-16,27-28,30,42H,5-6,9-10,17-25H2,1-4H3,(H,37,44)/t27-,28-/m1/s1
InChIKeyPZUOFEVONDBEPI-VSGBNLITSA-N
MW617.84 g/mol
LogP6.03
Rot. Bonds10

About tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-(4-hydroxypiperidin-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-hydroxypiperidin-1-yl)phenyl]-4-oxobutan-2-yl]carbamate (PubChem CID 66791598) has the molecular formula C36H51N5O4 and a molecular weight of 617.84 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-(4-hydroxypiperidin-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-hydroxypiperidin-1-yl)phenyl]-4-oxobutan-2-yl]carbamate
PubChem CID66791598
Molecular FormulaC36H51N5O4
Molecular Weight617.84 g/mol
Exact Mass617.39
IUPAC Nametert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-(4-hydroxypiperidin-1-yl)phenyl]-4-oxobutan-2-yl]carbamate
SMILESCCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(N4CCC(O)CC4)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21
InChIInChI=1S/C36H51N5O4/c1-5-6-20-41-32-12-8-7-11-31(32)38-34(41)27-10-9-19-40(25-27)33(43)24-28(37-35(44)45-36(2,3)4)23-26-13-15-29(16-14-26)39-21-17-30(42)18-22-39/h7-8,11-16,27-28,30,42H,5-6,9-10,17-25H2,1-4H3,(H,37,44)/t27-,28-/m1/s1
InChIKeyPZUOFEVONDBEPI-VSGBNLITSA-N
XLogP6.03
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.84
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-hydroxypiperidin-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-hydroxypiperidin-1-yl)phenyl]-4-oxobutan-2-yl]carbamate (CID 66791598) is tert-butyl N-[(2R)-4-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-1-[4-(4-hydroxypiperidin-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-hydroxypiperidin-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-hydroxypiperidin-1-yl)phenyl]-4-oxobutan-2-yl]carbamate is CCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(N4CCC(O)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-hydroxypiperidin-1-yl)phenyl]-4-oxobutan-2-yl]carbamate?
The InChIKey is PZUOFEVONDBEPI-VSGBNLITSA-N. The full InChI is InChI=1S/C36H51N5O4/c1-5-6-20-41-32-12-8-7-11-31(32)38-34(41)27-10-9-19-40(25-27)33(43)24-28(37-35(44)45-36(2,3)4)23-26-13-15-29(16-14-26)39-21-17-30(42)18-22-39/h7-8,11-16,27-28,30,42H,5-6,9-10,17-25H2,1-4H3,(H,37,44)/t27-,28-/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-hydroxypiperidin-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-hydroxypiperidin-1-yl)phenyl]-4-oxobutan-2-yl]carbamate has a molecular weight of 617.84 g/mol, XLogP of 6.03, 10 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-hydroxypiperidin-1-yl)phenyl]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 66791598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).