benzyl N-[4-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-4-oxobutyl]carbamate

C27H28N4O3 — CID 55939947

IUPACbenzyl N-[4-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-4-oxobutyl]carbamate
SMILESO=C(CCCNC(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C27H28N4O3/c32-25(16-9-17-28-27(33)34-19-21-12-5-2-6-13-21)29-24(18-20-10-3-1-4-11-20)26-30-22-14-7-8-15-23(22)31-26/h1-8,10-15,24H,9,16-19H2,(H,28,33)(H,29,32)(H,30,31)/t24-/m0/s1
InChIKeyJBASUPVEFOWRMV-DEOSSOPVSA-N
MW456.55 g/mol
LogP4.67
Rot. Bonds10

About benzyl N-[4-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-4-oxobutyl]carbamate

benzyl N-[4-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-4-oxobutyl]carbamate (PubChem CID 55939947) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is benzyl N-[4-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-4-oxobutyl]carbamate
PubChem CID55939947
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Namebenzyl N-[4-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-4-oxobutyl]carbamate
SMILESO=C(CCCNC(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C27H28N4O3/c32-25(16-9-17-28-27(33)34-19-21-12-5-2-6-13-21)29-24(18-20-10-3-1-4-11-20)26-30-22-14-7-8-15-23(22)31-26/h1-8,10-15,24H,9,16-19H2,(H,28,33)(H,29,32)(H,30,31)/t24-/m0/s1
InChIKeyJBASUPVEFOWRMV-DEOSSOPVSA-N
XLogP4.67
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-[4-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-4-oxobutyl]carbamate with MolForge

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Related Compounds

N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-methylsulfanylpropanamide
CID 40633884
N-[6-[[1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-6-oxohexyl]pyrazine-2-carboxamide
CID 91821615
benzyl N-[6-(1H-benzimidazol-2-ylmethylamino)hexyl]carbamate
CID 20577728
N-[2-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 40633986
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-thiophen-2-ylpropanamide
CID 9116698
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(4-bromophenyl)acetamide
CID 4877413
4-(4-acetyl-2-methoxyphenoxy)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]butanamide
CID 55941127
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4-(methylamino)butanamide
CID 119836758
benzyl N-[4-oxo-4-[[phenyl(pyridin-4-yl)methyl]amino]butyl]carbamate
CID 44765105
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(N-ethylanilino)acetamide
CID 55940334
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 74620796
tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 77225957

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-4-oxobutyl]carbamate?
The IUPAC name of benzyl N-[4-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-4-oxobutyl]carbamate (CID 55939947) is benzyl N-[4-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-4-oxobutyl]carbamate.
What is the SMILES notation for benzyl N-[4-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-4-oxobutyl]carbamate?
The canonical SMILES for benzyl N-[4-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-4-oxobutyl]carbamate is O=C(CCCNC(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1.
What is the InChIKey of benzyl N-[4-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-4-oxobutyl]carbamate?
The InChIKey is JBASUPVEFOWRMV-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28N4O3/c32-25(16-9-17-28-27(33)34-19-21-12-5-2-6-13-21)29-24(18-20-10-3-1-4-11-20)26-30-22-14-7-8-15-23(22)31-26/h1-8,10-15,24H,9,16-19H2,(H,28,33)(H,29,32)(H,30,31)/t24-/m0/s1.
What are the key properties of benzyl N-[4-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-4-oxobutyl]carbamate?
benzyl N-[4-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-4-oxobutyl]carbamate has a molecular weight of 456.55 g/mol, XLogP of 4.67, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 55939947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).