N-[1-(1,3-benzodioxol-5-yl)-2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide

C32H32N4O5 — CID 168806843

IUPACN-[1-(1,3-benzodioxol-5-yl)-2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C32H32N4O5/c1-32(2,3)21-9-11-22(12-10-21)36(31(39)24-16-33-17-34-24)29(20-8-13-26-27(15-20)41-18-40-26)30(38)35-28-23-7-5-4-6-19(23)14-25(28)37/h4-13,15-17,25,28-29,37H,14,18H2,1-3H3,(H,33,34)(H,35,38)/t25-,28+,29?/m0/s1
InChIKeyJVHMIAKDLAVRKX-FFJXNCCFSA-N
MW552.63 g/mol
LogP4.60
Rot. Bonds6

About N-[1-(1,3-benzodioxol-5-yl)-2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide

N-[1-(1,3-benzodioxol-5-yl)-2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide (PubChem CID 168806843) has the molecular formula C32H32N4O5 and a molecular weight of 552.63 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)-2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)-2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide
PubChem CID168806843
Molecular FormulaC32H32N4O5
Molecular Weight552.63 g/mol
Exact Mass552.24
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)-2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C32H32N4O5/c1-32(2,3)21-9-11-22(12-10-21)36(31(39)24-16-33-17-34-24)29(20-8-13-26-27(15-20)41-18-40-26)30(38)35-28-23-7-5-4-6-19(23)14-25(28)37/h4-13,15-17,25,28-29,37H,14,18H2,1-3H3,(H,33,34)(H,35,38)/t25-,28+,29?/m0/s1
InChIKeyJVHMIAKDLAVRKX-FFJXNCCFSA-N
XLogP4.60
TPSA116.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[1-(1,3-benzodioxol-5-yl)-2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide with MolForge

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Related Compounds

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CID 159255949
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CID 168806795
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CID 155915801

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide (CID 168806843) is N-[1-(1,3-benzodioxol-5-yl)-2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)-2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)-2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide is CC(C)(C)c1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)-2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide?
The InChIKey is JVHMIAKDLAVRKX-FFJXNCCFSA-N. The full InChI is InChI=1S/C32H32N4O5/c1-32(2,3)21-9-11-22(12-10-21)36(31(39)24-16-33-17-34-24)29(20-8-13-26-27(15-20)41-18-40-26)30(38)35-28-23-7-5-4-6-19(23)14-25(28)37/h4-13,15-17,25,28-29,37H,14,18H2,1-3H3,(H,33,34)(H,35,38)/t25-,28+,29?/m0/s1.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)-2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide?
N-[1-(1,3-benzodioxol-5-yl)-2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide has a molecular weight of 552.63 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)-2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide is sourced from PubChem (CID 168806843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).