[(2S)-2-(dibenzylamino)-3-phenylpropyl] 4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate

C38H43N5O3 — CID 87567835

IUPAC[(2S)-2-(dibenzylamino)-3-phenylpropyl] 4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
SMILESNCCn1c(=O)n(C2CCN(C(=O)OC[C@H](Cc3ccccc3)N(Cc3ccccc3)Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C38H43N5O3/c39-22-25-42-35-18-10-11-19-36(35)43(37(42)44)33-20-23-40(24-21-33)38(45)46-29-34(26-30-12-4-1-5-13-30)41(27-31-14-6-2-7-15-31)28-32-16-8-3-9-17-32/h1-19,33-34H,20-29,39H2/t34-/m0/s1
InChIKeyGUVJGMMMMGWYDT-UMSFTDKQSA-N
MW617.79 g/mol
LogP5.85
Rot. Bonds12

About [(2S)-2-(dibenzylamino)-3-phenylpropyl] 4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate

[(2S)-2-(dibenzylamino)-3-phenylpropyl] 4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate (PubChem CID 87567835) has the molecular formula C38H43N5O3 and a molecular weight of 617.79 g/mol. Its IUPAC name is [(2S)-2-(dibenzylamino)-3-phenylpropyl] 4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-2-(dibenzylamino)-3-phenylpropyl] 4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
PubChem CID87567835
Molecular FormulaC38H43N5O3
Molecular Weight617.79 g/mol
Exact Mass617.34
IUPAC Name[(2S)-2-(dibenzylamino)-3-phenylpropyl] 4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
SMILESNCCn1c(=O)n(C2CCN(C(=O)OC[C@H](Cc3ccccc3)N(Cc3ccccc3)Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C38H43N5O3/c39-22-25-42-35-18-10-11-19-36(35)43(37(42)44)33-20-23-40(24-21-33)38(45)46-29-34(26-30-12-4-1-5-13-30)41(27-31-14-6-2-7-15-31)28-32-16-8-3-9-17-32/h1-19,33-34H,20-29,39H2/t34-/m0/s1
InChIKeyGUVJGMMMMGWYDT-UMSFTDKQSA-N
XLogP5.85
TPSA85.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.79
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(dibenzylamino)-3-phenylpropyl] 4-[3-[2-formamido-2-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
CID 91290341
[(2S)-2-(dibenzylamino)propyl] 4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidine-1-carboxylate
CID 25191964
2-(dibenzylamino)propyl 4-[3-(2,2-dimethylpropanoyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
CID 68770604
[(2S)-2-(dibenzylamino)-2-phenylethyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59547671
[2-(dibenzylamino)-2-phenylethyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 67177904
[(2S)-2-(dibenzylamino)propyl] 4-[3-(4-fluorophenyl)sulfonyl-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate;sulfane
CID 159746048
tert-butyl 4-[3-(3-bromopropyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
CID 71650694
4-[3-(3-aminopropyl)-2-oxobenzimidazol-1-yl]-N-benzhydrylpiperidine-1-carbothioamide
CID 10207158
amino 4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 142929776
[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 67178269
[(2S)-2-(dibenzylamino)propyl] 4-(benzotriazol-1-yl)piperidine-1-carboxylate
CID 25192679
tert-butyl 4-[3-[4-(2-chlorophenyl)butyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
CID 174224744

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(dibenzylamino)-3-phenylpropyl] 4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of [(2S)-2-(dibenzylamino)-3-phenylpropyl] 4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate (CID 87567835) is [(2S)-2-(dibenzylamino)-3-phenylpropyl] 4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for [(2S)-2-(dibenzylamino)-3-phenylpropyl] 4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for [(2S)-2-(dibenzylamino)-3-phenylpropyl] 4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate is NCCn1c(=O)n(C2CCN(C(=O)OC[C@H](Cc3ccccc3)N(Cc3ccccc3)Cc3ccccc3)CC2)c2ccccc21.
What is the InChIKey of [(2S)-2-(dibenzylamino)-3-phenylpropyl] 4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is GUVJGMMMMGWYDT-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H43N5O3/c39-22-25-42-35-18-10-11-19-36(35)43(37(42)44)33-20-23-40(24-21-33)38(45)46-29-34(26-30-12-4-1-5-13-30)41(27-31-14-6-2-7-15-31)28-32-16-8-3-9-17-32/h1-19,33-34H,20-29,39H2/t34-/m0/s1.
What are the key properties of [(2S)-2-(dibenzylamino)-3-phenylpropyl] 4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate?
[(2S)-2-(dibenzylamino)-3-phenylpropyl] 4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 617.79 g/mol, XLogP of 5.85, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(dibenzylamino)-3-phenylpropyl] 4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 87567835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).