N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-6-yl)-2-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide

C33H40N4O4 — CID 168806832

IUPACN-[1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-6-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)C2CCC3CCOC3C2)cc1
InChIInChI=1S/C33H40N4O4/c1-33(2,3)23-10-12-24(13-11-23)37(32(40)26-18-34-19-35-26)30(22-9-8-20-14-15-41-28(20)17-22)31(39)36-29-25-7-5-4-6-21(25)16-27(29)38/h4-7,10-13,18-20,22,27-30,38H,8-9,14-17H2,1-3H3,(H,34,35)(H,36,39)/t20?,22?,27-,28?,29+,30?/m0/s1
InChIKeyMPUGTKOGINQRIZ-QSNBKINYSA-N
MW556.71 g/mol
LogP4.70
Rot. Bonds6

About N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-6-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-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-6-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 168806832) has the molecular formula C33H40N4O4 and a molecular weight of 556.71 g/mol. Its IUPAC name is N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-6-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-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-6-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 CID168806832
Molecular FormulaC33H40N4O4
Molecular Weight556.71 g/mol
Exact Mass556.30
IUPAC NameN-[1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-6-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)C2CCC3CCOC3C2)cc1
InChIInChI=1S/C33H40N4O4/c1-33(2,3)23-10-12-24(13-11-23)37(32(40)26-18-34-19-35-26)30(22-9-8-20-14-15-41-28(20)17-22)31(39)36-29-25-7-5-4-6-21(25)16-27(29)38/h4-7,10-13,18-20,22,27-30,38H,8-9,14-17H2,1-3H3,(H,34,35)(H,36,39)/t20?,22?,27-,28?,29+,30?/m0/s1
InChIKeyMPUGTKOGINQRIZ-QSNBKINYSA-N
XLogP4.70
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.71
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-6-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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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-6-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-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-6-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 168806832) is N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-6-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-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-6-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-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-6-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)C2CCC3CCOC3C2)cc1.
What is the InChIKey of N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-6-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 MPUGTKOGINQRIZ-QSNBKINYSA-N. The full InChI is InChI=1S/C33H40N4O4/c1-33(2,3)23-10-12-24(13-11-23)37(32(40)26-18-34-19-35-26)30(22-9-8-20-14-15-41-28(20)17-22)31(39)36-29-25-7-5-4-6-21(25)16-27(29)38/h4-7,10-13,18-20,22,27-30,38H,8-9,14-17H2,1-3H3,(H,34,35)(H,36,39)/t20?,22?,27-,28?,29+,30?/m0/s1.
What are the key properties of N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-6-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-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-6-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 556.71 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-6-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 168806832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).