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

C33H37FN6O3 — CID 66784556

About 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-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]-4-fluoro-1H-benzimidazol-2-one (PubChem CID 66784556) 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]-4-fluoro-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-fluoro-1H-benzimidazol-2-one
• PubChem CID: 66784556
• Molecular Formula: C33H37FN6O3
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.29
• IUPAC Name: 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-fluoro-1H-benzimidazol-2-one
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-n4c(=O)[nH]c5cccc(F)c54)cc3)C2)nc2ccccc21
• InChI: InChI=1S/C33H37FN6O3/c1-43-18-6-17-39-29-11-3-2-9-27(29)36-32(39)23-7-5-16-38(21-23)30(41)20-24(35)19-22-12-14-25(15-13-22)40-31-26(34)8-4-10-28(31)37-33(40)42/h2-4,8-15,23-24H,5-7,16-21,35H2,1H3,(H,37,42)/t23-,24-/m1/s1
• InChIKey: UVOVJWPWGBPKDB-DNQXCXABSA-N
• XLogP: 4.51
• TPSA: 111.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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]-4-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]-4-fluoro-1H-benzimidazol-2-one (CID 66784556) is 3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-4-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]-4-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]-4-fluoro-1H-benzimidazol-2-one is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-n4c(=O)[nH]c5cccc(F)c54)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]-4-fluoro-1H-benzimidazol-2-one?

The InChIKey is UVOVJWPWGBPKDB-DNQXCXABSA-N. The full InChI is InChI=1S/C33H37FN6O3/c1-43-18-6-17-39-29-11-3-2-9-27(29)36-32(39)23-7-5-16-38(21-23)30(41)20-24(35)19-22-12-14-25(15-13-22)40-31-26(34)8-4-10-28(31)37-33(40)42/h2-4,8-15,23-24H,5-7,16-21,35H2,1H3,(H,37,42)/t23-,24-/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]-4-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]-4-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]-4-fluoro-1H-benzimidazol-2-one is sourced from PubChem (CID 66784556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).