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

C32H34N4O4 — CID 168806795

IUPACN-(4-tert-butylphenyl)-N-[2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(3-methoxyphenyl)-2-oxoethyl]-1H-imidazole-5-carboxamide
SMILESCOc1cccc(C(C(=O)N[C@H]2c3ccccc3C[C@H]2O)N(C(=O)c2cnc[nH]2)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C32H34N4O4/c1-32(2,3)22-12-14-23(15-13-22)36(31(39)26-18-33-19-34-26)29(21-9-7-10-24(16-21)40-4)30(38)35-28-25-11-6-5-8-20(25)17-27(28)37/h5-16,18-19,27-29,37H,17H2,1-4H3,(H,33,34)(H,35,38)/t27-,28+,29?/m1/s1
InChIKeyYQOIHSUUXOKMGP-PEIRWHMSSA-N
MW538.65 g/mol
LogP4.88
Rot. Bonds7

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

N-(4-tert-butylphenyl)-N-[2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(3-methoxyphenyl)-2-oxoethyl]-1H-imidazole-5-carboxamide (PubChem CID 168806795) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(3-methoxyphenyl)-2-oxoethyl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-[2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(3-methoxyphenyl)-2-oxoethyl]-1H-imidazole-5-carboxamide
PubChem CID168806795
Molecular FormulaC32H34N4O4
Molecular Weight538.65 g/mol
Exact Mass538.26
IUPAC NameN-(4-tert-butylphenyl)-N-[2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(3-methoxyphenyl)-2-oxoethyl]-1H-imidazole-5-carboxamide
SMILESCOc1cccc(C(C(=O)N[C@H]2c3ccccc3C[C@H]2O)N(C(=O)c2cnc[nH]2)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C32H34N4O4/c1-32(2,3)22-12-14-23(15-13-22)36(31(39)26-18-33-19-34-26)29(21-9-7-10-24(16-21)40-4)30(38)35-28-25-11-6-5-8-20(25)17-27(28)37/h5-16,18-19,27-29,37H,17H2,1-4H3,(H,33,34)(H,35,38)/t27-,28+,29?/m1/s1
InChIKeyYQOIHSUUXOKMGP-PEIRWHMSSA-N
XLogP4.88
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(3-methoxyphenyl)-2-oxoethyl]-1H-imidazole-5-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(3-methoxyphenyl)-2-oxoethyl]-1H-imidazole-5-carboxamide (CID 168806795) is N-(4-tert-butylphenyl)-N-[2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(3-methoxyphenyl)-2-oxoethyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(3-methoxyphenyl)-2-oxoethyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(3-methoxyphenyl)-2-oxoethyl]-1H-imidazole-5-carboxamide is COc1cccc(C(C(=O)N[C@H]2c3ccccc3C[C@H]2O)N(C(=O)c2cnc[nH]2)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(3-methoxyphenyl)-2-oxoethyl]-1H-imidazole-5-carboxamide?
The InChIKey is YQOIHSUUXOKMGP-PEIRWHMSSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-32(2,3)22-12-14-23(15-13-22)36(31(39)26-18-33-19-34-26)29(21-9-7-10-24(16-21)40-4)30(38)35-28-25-11-6-5-8-20(25)17-27(28)37/h5-16,18-19,27-29,37H,17H2,1-4H3,(H,33,34)(H,35,38)/t27-,28+,29?/m1/s1.
What are the key properties of N-(4-tert-butylphenyl)-N-[2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(3-methoxyphenyl)-2-oxoethyl]-1H-imidazole-5-carboxamide?
N-(4-tert-butylphenyl)-N-[2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(3-methoxyphenyl)-2-oxoethyl]-1H-imidazole-5-carboxamide has a molecular weight of 538.65 g/mol, XLogP of 4.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-[2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-(3-methoxyphenyl)-2-oxoethyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 168806795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).