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

C35H42N6O4 — CID 66784459

IUPAC1-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-(2-hydroxyethyl)benzimidazol-2-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-n4c(=O)n(CCO)c5ccccc54)cc3)C2)nc2ccccc21
InChIInChI=1S/C35H42N6O4/c1-45-21-7-18-39-30-10-3-2-9-29(30)37-34(39)26-8-6-17-38(24-26)33(43)23-27(36)22-25-13-15-28(16-14-25)41-32-12-5-4-11-31(32)40(19-20-42)35(41)44/h2-5,9-16,26-27,42H,6-8,17-24,36H2,1H3/t26-,27-/m1/s1
InChIKeyDRUIJMAKBUUAJF-KAYWLYCHSA-N
MW610.76 g/mol
LogP3.84
Rot. Bonds12

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

1-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-(2-hydroxyethyl)benzimidazol-2-one (PubChem CID 66784459) has the molecular formula C35H42N6O4 and a molecular weight of 610.76 g/mol. Its IUPAC name is 1-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-(2-hydroxyethyl)benzimidazol-2-one.

Molecular Properties

Compound Name1-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-(2-hydroxyethyl)benzimidazol-2-one
PubChem CID66784459
Molecular FormulaC35H42N6O4
Molecular Weight610.76 g/mol
Exact Mass610.33
IUPAC Name1-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-(2-hydroxyethyl)benzimidazol-2-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-n4c(=O)n(CCO)c5ccccc54)cc3)C2)nc2ccccc21
InChIInChI=1S/C35H42N6O4/c1-45-21-7-18-39-30-10-3-2-9-29(30)37-34(39)26-8-6-17-38(24-26)33(43)23-27(36)22-25-13-15-28(16-14-25)41-32-12-5-4-11-31(32)40(19-20-42)35(41)44/h2-5,9-16,26-27,42H,6-8,17-24,36H2,1H3/t26-,27-/m1/s1
InChIKeyDRUIJMAKBUUAJF-KAYWLYCHSA-N
XLogP3.84
TPSA120.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.76
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 1-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-(2-hydroxyethyl)benzimidazol-2-one?
The IUPAC name of 1-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-(2-hydroxyethyl)benzimidazol-2-one (CID 66784459) is 1-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-(2-hydroxyethyl)benzimidazol-2-one.
What is the SMILES notation for 1-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-(2-hydroxyethyl)benzimidazol-2-one?
The canonical SMILES for 1-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-(2-hydroxyethyl)benzimidazol-2-one is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-n4c(=O)n(CCO)c5ccccc54)cc3)C2)nc2ccccc21.
What is the InChIKey of 1-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-(2-hydroxyethyl)benzimidazol-2-one?
The InChIKey is DRUIJMAKBUUAJF-KAYWLYCHSA-N. The full InChI is InChI=1S/C35H42N6O4/c1-45-21-7-18-39-30-10-3-2-9-29(30)37-34(39)26-8-6-17-38(24-26)33(43)23-27(36)22-25-13-15-28(16-14-25)41-32-12-5-4-11-31(32)40(19-20-42)35(41)44/h2-5,9-16,26-27,42H,6-8,17-24,36H2,1H3/t26-,27-/m1/s1.
What are the key properties of 1-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-(2-hydroxyethyl)benzimidazol-2-one?
1-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-(2-hydroxyethyl)benzimidazol-2-one has a molecular weight of 610.76 g/mol, XLogP of 3.84, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-(2-hydroxyethyl)benzimidazol-2-one is sourced from PubChem (CID 66784459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).