tert-butyl-[(2R)-1-[4-(2-fluoro-3-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid

C36H44FN5O4 — CID 66786793

IUPACtert-butyl-[(2R)-1-[4-(2-fluoro-3-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(-c4cccnc4F)cc3)N(C(=O)O)C(C)(C)C)C2)nc2ccccc21
InChIInChI=1S/C36H44FN5O4/c1-36(2,3)42(35(44)45)28(22-25-14-16-26(17-15-25)29-11-7-18-38-33(29)37)23-32(43)40-19-8-10-27(24-40)34-39-30-12-5-6-13-31(30)41(34)20-9-21-46-4/h5-7,11-18,27-28H,8-10,19-24H2,1-4H3,(H,44,45)/t27-,28-/m1/s1
InChIKeyGXKZQSTZISQNMQ-VSGBNLITSA-N
MW629.78 g/mol
LogP6.76
Rot. Bonds11

About tert-butyl-[(2R)-1-[4-(2-fluoro-3-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid

tert-butyl-[(2R)-1-[4-(2-fluoro-3-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid (PubChem CID 66786793) has the molecular formula C36H44FN5O4 and a molecular weight of 629.78 g/mol. Its IUPAC name is tert-butyl-[(2R)-1-[4-(2-fluoro-3-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2R)-1-[4-(2-fluoro-3-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid
PubChem CID66786793
Molecular FormulaC36H44FN5O4
Molecular Weight629.78 g/mol
Exact Mass629.34
IUPAC Nametert-butyl-[(2R)-1-[4-(2-fluoro-3-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(-c4cccnc4F)cc3)N(C(=O)O)C(C)(C)C)C2)nc2ccccc21
InChIInChI=1S/C36H44FN5O4/c1-36(2,3)42(35(44)45)28(22-25-14-16-26(17-15-25)29-11-7-18-38-33(29)37)23-32(43)40-19-8-10-27(24-40)34-39-30-12-5-6-13-31(30)41(34)20-9-21-46-4/h5-7,11-18,27-28H,8-10,19-24H2,1-4H3,(H,44,45)/t27-,28-/m1/s1
InChIKeyGXKZQSTZISQNMQ-VSGBNLITSA-N
XLogP6.76
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.78
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-1-[4-(2-fluoro-3-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2R)-1-[4-(2-fluoro-3-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid (CID 66786793) is tert-butyl-[(2R)-1-[4-(2-fluoro-3-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2R)-1-[4-(2-fluoro-3-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2R)-1-[4-(2-fluoro-3-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid is COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(-c4cccnc4F)cc3)N(C(=O)O)C(C)(C)C)C2)nc2ccccc21.
What is the InChIKey of tert-butyl-[(2R)-1-[4-(2-fluoro-3-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?
The InChIKey is GXKZQSTZISQNMQ-VSGBNLITSA-N. The full InChI is InChI=1S/C36H44FN5O4/c1-36(2,3)42(35(44)45)28(22-25-14-16-26(17-15-25)29-11-7-18-38-33(29)37)23-32(43)40-19-8-10-27(24-40)34-39-30-12-5-6-13-31(30)41(34)20-9-21-46-4/h5-7,11-18,27-28H,8-10,19-24H2,1-4H3,(H,44,45)/t27-,28-/m1/s1.
What are the key properties of tert-butyl-[(2R)-1-[4-(2-fluoro-3-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?
tert-butyl-[(2R)-1-[4-(2-fluoro-3-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid has a molecular weight of 629.78 g/mol, XLogP of 6.76, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-1-[4-(2-fluoro-3-pyridinyl)phenyl]-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 66786793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).