tert-butyl 4-[[(2R)-1-oxo-3-phenyl-1-[4-(2-phenylbenzimidazol-1-yl)piperidin-1-yl]propan-2-yl]carbamoyl]piperidine-1-carboxylate

C38H45N5O4 — CID 54286959

IUPACtert-butyl 4-[[(2R)-1-oxo-3-phenyl-1-[4-(2-phenylbenzimidazol-1-yl)piperidin-1-yl]propan-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC(n3c(-c4ccccc4)nc4ccccc43)CC2)CC1
InChIInChI=1S/C38H45N5O4/c1-38(2,3)47-37(46)42-22-18-29(19-23-42)35(44)40-32(26-27-12-6-4-7-13-27)36(45)41-24-20-30(21-25-41)43-33-17-11-10-16-31(33)39-34(43)28-14-8-5-9-15-28/h4-17,29-30,32H,18-26H2,1-3H3,(H,40,44)/t32-/m1/s1
InChIKeyRUUOGGIAQMJSKQ-JGCGQSQUSA-N
MW635.81 g/mol
LogP6.24
Rot. Bonds7

About tert-butyl 4-[[(2R)-1-oxo-3-phenyl-1-[4-(2-phenylbenzimidazol-1-yl)piperidin-1-yl]propan-2-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[(2R)-1-oxo-3-phenyl-1-[4-(2-phenylbenzimidazol-1-yl)piperidin-1-yl]propan-2-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 54286959) has the molecular formula C38H45N5O4 and a molecular weight of 635.81 g/mol. Its IUPAC name is tert-butyl 4-[[(2R)-1-oxo-3-phenyl-1-[4-(2-phenylbenzimidazol-1-yl)piperidin-1-yl]propan-2-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2R)-1-oxo-3-phenyl-1-[4-(2-phenylbenzimidazol-1-yl)piperidin-1-yl]propan-2-yl]carbamoyl]piperidine-1-carboxylate
PubChem CID54286959
Molecular FormulaC38H45N5O4
Molecular Weight635.81 g/mol
Exact Mass635.35
IUPAC Nametert-butyl 4-[[(2R)-1-oxo-3-phenyl-1-[4-(2-phenylbenzimidazol-1-yl)piperidin-1-yl]propan-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC(n3c(-c4ccccc4)nc4ccccc43)CC2)CC1
InChIInChI=1S/C38H45N5O4/c1-38(2,3)47-37(46)42-22-18-29(19-23-42)35(44)40-32(26-27-12-6-4-7-13-27)36(45)41-24-20-30(21-25-41)43-33-17-11-10-16-31(33)39-34(43)28-14-8-5-9-15-28/h4-17,29-30,32H,18-26H2,1-3H3,(H,40,44)/t32-/m1/s1
InChIKeyRUUOGGIAQMJSKQ-JGCGQSQUSA-N
XLogP6.24
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.81
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2R)-1-oxo-3-phenyl-1-[4-(2-phenylbenzimidazol-1-yl)piperidin-1-yl]propan-2-yl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2R)-1-oxo-3-phenyl-1-[4-(2-phenylbenzimidazol-1-yl)piperidin-1-yl]propan-2-yl]carbamoyl]piperidine-1-carboxylate (CID 54286959) is tert-butyl 4-[[(2R)-1-oxo-3-phenyl-1-[4-(2-phenylbenzimidazol-1-yl)piperidin-1-yl]propan-2-yl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2R)-1-oxo-3-phenyl-1-[4-(2-phenylbenzimidazol-1-yl)piperidin-1-yl]propan-2-yl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2R)-1-oxo-3-phenyl-1-[4-(2-phenylbenzimidazol-1-yl)piperidin-1-yl]propan-2-yl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC(n3c(-c4ccccc4)nc4ccccc43)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[(2R)-1-oxo-3-phenyl-1-[4-(2-phenylbenzimidazol-1-yl)piperidin-1-yl]propan-2-yl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is RUUOGGIAQMJSKQ-JGCGQSQUSA-N. The full InChI is InChI=1S/C38H45N5O4/c1-38(2,3)47-37(46)42-22-18-29(19-23-42)35(44)40-32(26-27-12-6-4-7-13-27)36(45)41-24-20-30(21-25-41)43-33-17-11-10-16-31(33)39-34(43)28-14-8-5-9-15-28/h4-17,29-30,32H,18-26H2,1-3H3,(H,40,44)/t32-/m1/s1.
What are the key properties of tert-butyl 4-[[(2R)-1-oxo-3-phenyl-1-[4-(2-phenylbenzimidazol-1-yl)piperidin-1-yl]propan-2-yl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[(2R)-1-oxo-3-phenyl-1-[4-(2-phenylbenzimidazol-1-yl)piperidin-1-yl]propan-2-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 635.81 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2R)-1-oxo-3-phenyl-1-[4-(2-phenylbenzimidazol-1-yl)piperidin-1-yl]propan-2-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 54286959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).