[2-(dibenzylamino)-3-phenylpropyl] 4-[3-[2-formamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate

C43H51N5O5 — CID 91290341

IUPAC[2-(dibenzylamino)-3-phenylpropyl] 4-[3-[2-formamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(Cn1c(=O)n(C2CCN(C(=O)OCC(Cc3ccccc3)N(Cc3ccccc3)Cc3ccccc3)CC2)c2ccccc21)NC=O
InChIInChI=1S/C43H51N5O5/c1-43(2,3)53-40(44-32-49)30-47-38-21-13-14-22-39(38)48(41(47)50)36-23-25-45(26-24-36)42(51)52-31-37(27-33-15-7-4-8-16-33)46(28-34-17-9-5-10-18-34)29-35-19-11-6-12-20-35/h4-22,32,36-37,40H,23-31H2,1-3H3,(H,44,49)
InChIKeyJBALLYLPXZGBLP-UHFFFAOYSA-N
MW717.91 g/mol
LogP6.78
Rot. Bonds15

About [2-(dibenzylamino)-3-phenylpropyl] 4-[3-[2-formamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate

[2-(dibenzylamino)-3-phenylpropyl] 4-[3-[2-formamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate (PubChem CID 91290341) has the molecular formula C43H51N5O5 and a molecular weight of 717.91 g/mol. Its IUPAC name is [2-(dibenzylamino)-3-phenylpropyl] 4-[3-[2-formamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[2-(dibenzylamino)-3-phenylpropyl] 4-[3-[2-formamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
PubChem CID91290341
Molecular FormulaC43H51N5O5
Molecular Weight717.91 g/mol
Exact Mass717.39
IUPAC Name[2-(dibenzylamino)-3-phenylpropyl] 4-[3-[2-formamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(Cn1c(=O)n(C2CCN(C(=O)OCC(Cc3ccccc3)N(Cc3ccccc3)Cc3ccccc3)CC2)c2ccccc21)NC=O
InChIInChI=1S/C43H51N5O5/c1-43(2,3)53-40(44-32-49)30-47-38-21-13-14-22-39(38)48(41(47)50)36-23-25-45(26-24-36)42(51)52-31-37(27-33-15-7-4-8-16-33)46(28-34-17-9-5-10-18-34)29-35-19-11-6-12-20-35/h4-22,32,36-37,40H,23-31H2,1-3H3,(H,44,49)
InChIKeyJBALLYLPXZGBLP-UHFFFAOYSA-N
XLogP6.78
TPSA98.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.91
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(dibenzylamino)-3-phenylpropyl] 4-[3-[2-formamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of [2-(dibenzylamino)-3-phenylpropyl] 4-[3-[2-formamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate (CID 91290341) is [2-(dibenzylamino)-3-phenylpropyl] 4-[3-[2-formamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for [2-(dibenzylamino)-3-phenylpropyl] 4-[3-[2-formamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for [2-(dibenzylamino)-3-phenylpropyl] 4-[3-[2-formamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(Cn1c(=O)n(C2CCN(C(=O)OCC(Cc3ccccc3)N(Cc3ccccc3)Cc3ccccc3)CC2)c2ccccc21)NC=O.
What is the InChIKey of [2-(dibenzylamino)-3-phenylpropyl] 4-[3-[2-formamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is JBALLYLPXZGBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51N5O5/c1-43(2,3)53-40(44-32-49)30-47-38-21-13-14-22-39(38)48(41(47)50)36-23-25-45(26-24-36)42(51)52-31-37(27-33-15-7-4-8-16-33)46(28-34-17-9-5-10-18-34)29-35-19-11-6-12-20-35/h4-22,32,36-37,40H,23-31H2,1-3H3,(H,44,49).
What are the key properties of [2-(dibenzylamino)-3-phenylpropyl] 4-[3-[2-formamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate?
[2-(dibenzylamino)-3-phenylpropyl] 4-[3-[2-formamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 717.91 g/mol, XLogP of 6.78, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dibenzylamino)-3-phenylpropyl] 4-[3-[2-formamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 91290341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).