benzyl 3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(3-methylimidazol-4-yl)propanoyl]amino]propyl]indole-1-carboxylate

C33H32N4O5 — CID 57157081

IUPACbenzyl 3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(3-methylimidazol-4-yl)propanoyl]amino]propyl]indole-1-carboxylate
SMILESC[C@H](Cc1cn(C(=O)OCc2ccccc2)c2ccccc12)NC(=O)C(Cc1cncn1C)c1ccc2c(c1)OCO2
InChIInChI=1S/C33H32N4O5/c1-22(14-25-18-37(29-11-7-6-10-27(25)29)33(39)40-19-23-8-4-3-5-9-23)35-32(38)28(16-26-17-34-20-36(26)2)24-12-13-30-31(15-24)42-21-41-30/h3-13,15,17-18,20,22,28H,14,16,19,21H2,1-2H3,(H,35,38)/t22-,28?/m1/s1
InChIKeyVEJYJHSCBUHACX-WZOMIXFGSA-N
MW564.64 g/mol
LogP5.36
Rot. Bonds9

About benzyl 3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(3-methylimidazol-4-yl)propanoyl]amino]propyl]indole-1-carboxylate

benzyl 3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(3-methylimidazol-4-yl)propanoyl]amino]propyl]indole-1-carboxylate (PubChem CID 57157081) has the molecular formula C33H32N4O5 and a molecular weight of 564.64 g/mol. Its IUPAC name is benzyl 3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(3-methylimidazol-4-yl)propanoyl]amino]propyl]indole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(3-methylimidazol-4-yl)propanoyl]amino]propyl]indole-1-carboxylate
PubChem CID57157081
Molecular FormulaC33H32N4O5
Molecular Weight564.64 g/mol
Exact Mass564.24
IUPAC Namebenzyl 3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(3-methylimidazol-4-yl)propanoyl]amino]propyl]indole-1-carboxylate
SMILESC[C@H](Cc1cn(C(=O)OCc2ccccc2)c2ccccc12)NC(=O)C(Cc1cncn1C)c1ccc2c(c1)OCO2
InChIInChI=1S/C33H32N4O5/c1-22(14-25-18-37(29-11-7-6-10-27(25)29)33(39)40-19-23-8-4-3-5-9-23)35-32(38)28(16-26-17-34-20-36(26)2)24-12-13-30-31(15-24)42-21-41-30/h3-13,15,17-18,20,22,28H,14,16,19,21H2,1-2H3,(H,35,38)/t22-,28?/m1/s1
InChIKeyVEJYJHSCBUHACX-WZOMIXFGSA-N
XLogP5.36
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(2R)-2-[[(2S)-2-(1,3-benzodioxol-5-yl)-3-(2-propyl-1H-imidazol-5-yl)propanoyl]amino]propyl]indole-1-carboxylic acid
CID 57265254
(2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-(3-methylimidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 20640778
3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)hexanoyl]amino]propyl]indole-1-carboxylic acid
CID 57087595
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8817273
benzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate
CID 17443048
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea
CID 17457631
benzyl N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[dimethyl(phenyl)silyl]prop-2-enyl]carbamate
CID 122214445
3-[2-[1-(1-methylindol-3-yl)propan-2-ylamino]-2-oxoethyl]imidazole-4-carboxylic acid
CID 166303718
benzyl 3-[(2R)-2-methyl-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate
CID 10769498
methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate
CID 10813513
3-[(2R)-2-[[(2S)-4-methyl-2-[4-phenylbutyl(phosphoroso)amino]pentanoyl]amino]propyl]indole-1-carboxylic acid
CID 57102724
2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-methylimidazol-4-yl)propanoic acid
CID 70506411

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(3-methylimidazol-4-yl)propanoyl]amino]propyl]indole-1-carboxylate?
The IUPAC name of benzyl 3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(3-methylimidazol-4-yl)propanoyl]amino]propyl]indole-1-carboxylate (CID 57157081) is benzyl 3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(3-methylimidazol-4-yl)propanoyl]amino]propyl]indole-1-carboxylate.
What is the SMILES notation for benzyl 3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(3-methylimidazol-4-yl)propanoyl]amino]propyl]indole-1-carboxylate?
The canonical SMILES for benzyl 3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(3-methylimidazol-4-yl)propanoyl]amino]propyl]indole-1-carboxylate is C[C@H](Cc1cn(C(=O)OCc2ccccc2)c2ccccc12)NC(=O)C(Cc1cncn1C)c1ccc2c(c1)OCO2.
What is the InChIKey of benzyl 3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(3-methylimidazol-4-yl)propanoyl]amino]propyl]indole-1-carboxylate?
The InChIKey is VEJYJHSCBUHACX-WZOMIXFGSA-N. The full InChI is InChI=1S/C33H32N4O5/c1-22(14-25-18-37(29-11-7-6-10-27(25)29)33(39)40-19-23-8-4-3-5-9-23)35-32(38)28(16-26-17-34-20-36(26)2)24-12-13-30-31(15-24)42-21-41-30/h3-13,15,17-18,20,22,28H,14,16,19,21H2,1-2H3,(H,35,38)/t22-,28?/m1/s1.
What are the key properties of benzyl 3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(3-methylimidazol-4-yl)propanoyl]amino]propyl]indole-1-carboxylate?
benzyl 3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(3-methylimidazol-4-yl)propanoyl]amino]propyl]indole-1-carboxylate has a molecular weight of 564.64 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(3-methylimidazol-4-yl)propanoyl]amino]propyl]indole-1-carboxylate is sourced from PubChem (CID 57157081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).