3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-6-fluoro-1H-benzimidazol-2-one

C33H37FN6O3 — CID 66785259

IUPAC3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-6-fluoro-1H-benzimidazol-2-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-n4c(=O)[nH]c5cc(F)ccc54)cc3)C2)nc2ccccc21
InChIInChI=1S/C33H37FN6O3/c1-43-17-5-16-39-29-8-3-2-7-27(29)36-32(39)23-6-4-15-38(21-23)31(41)20-25(35)18-22-9-12-26(13-10-22)40-30-14-11-24(34)19-28(30)37-33(40)42/h2-3,7-14,19,23,25H,4-6,15-18,20-21,35H2,1H3,(H,37,42)/t23-,25-/m1/s1
InChIKeyVMDHVXUTKUAKSE-ILBGXUMGSA-N
MW584.70 g/mol
LogP4.51
Rot. Bonds10

About 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-6-fluoro-1H-benzimidazol-2-one

3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-6-fluoro-1H-benzimidazol-2-one (PubChem CID 66785259) has the molecular formula C33H37FN6O3 and a molecular weight of 584.70 g/mol. Its IUPAC name is 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-6-fluoro-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-6-fluoro-1H-benzimidazol-2-one
PubChem CID66785259
Molecular FormulaC33H37FN6O3
Molecular Weight584.70 g/mol
Exact Mass584.29
IUPAC Name3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-6-fluoro-1H-benzimidazol-2-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-n4c(=O)[nH]c5cc(F)ccc54)cc3)C2)nc2ccccc21
InChIInChI=1S/C33H37FN6O3/c1-43-17-5-16-39-29-8-3-2-7-27(29)36-32(39)23-6-4-15-38(21-23)31(41)20-25(35)18-22-9-12-26(13-10-22)40-30-14-11-24(34)19-28(30)37-33(40)42/h2-3,7-14,19,23,25H,4-6,15-18,20-21,35H2,1H3,(H,37,42)/t23-,25-/m1/s1
InChIKeyVMDHVXUTKUAKSE-ILBGXUMGSA-N
XLogP4.51
TPSA111.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.70
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-6-fluoro-1H-benzimidazol-2-one?
The IUPAC name of 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-6-fluoro-1H-benzimidazol-2-one (CID 66785259) is 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-6-fluoro-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-6-fluoro-1H-benzimidazol-2-one?
The canonical SMILES for 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-6-fluoro-1H-benzimidazol-2-one is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-n4c(=O)[nH]c5cc(F)ccc54)cc3)C2)nc2ccccc21.
What is the InChIKey of 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-6-fluoro-1H-benzimidazol-2-one?
The InChIKey is VMDHVXUTKUAKSE-ILBGXUMGSA-N. The full InChI is InChI=1S/C33H37FN6O3/c1-43-17-5-16-39-29-8-3-2-7-27(29)36-32(39)23-6-4-15-38(21-23)31(41)20-25(35)18-22-9-12-26(13-10-22)40-30-14-11-24(34)19-28(30)37-33(40)42/h2-3,7-14,19,23,25H,4-6,15-18,20-21,35H2,1H3,(H,37,42)/t23-,25-/m1/s1.
What are the key properties of 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-6-fluoro-1H-benzimidazol-2-one?
3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-6-fluoro-1H-benzimidazol-2-one has a molecular weight of 584.70 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-6-fluoro-1H-benzimidazol-2-one is sourced from PubChem (CID 66785259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).