N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide

C34H39N3O3 — CID 45488728

IUPACN-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide
SMILESCc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)c2ccc(-c3ccccc3)[nH]2)c2ccc(C3CCCCC3)cc2)o1
InChIInChI=1S/C34H39N3O3/c1-23-15-22-30(40-23)31(32(38)36-34(2,3)4)37(27-18-16-25(17-19-27)24-11-7-5-8-12-24)33(39)29-21-20-28(35-29)26-13-9-6-10-14-26/h6,9-10,13-22,24,31,35H,5,7-8,11-12H2,1-4H3,(H,36,38)
InChIKeyPUIQBQWHYOSITI-UHFFFAOYSA-N
MW537.70 g/mol
LogP7.93
Rot. Bonds7

About N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide

N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide (PubChem CID 45488728) has the molecular formula C34H39N3O3 and a molecular weight of 537.70 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide
PubChem CID45488728
Molecular FormulaC34H39N3O3
Molecular Weight537.70 g/mol
Exact Mass537.30
IUPAC NameN-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide
SMILESCc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)c2ccc(-c3ccccc3)[nH]2)c2ccc(C3CCCCC3)cc2)o1
InChIInChI=1S/C34H39N3O3/c1-23-15-22-30(40-23)31(32(38)36-34(2,3)4)37(27-18-16-25(17-19-27)24-11-7-5-8-12-24)33(39)29-21-20-28(35-29)26-13-9-6-10-14-26/h6,9-10,13-22,24,31,35H,5,7-8,11-12H2,1-4H3,(H,36,38)
InChIKeyPUIQBQWHYOSITI-UHFFFAOYSA-N
XLogP7.93
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide (CID 45488728) is N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide is Cc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)c2ccc(-c3ccccc3)[nH]2)c2ccc(C3CCCCC3)cc2)o1.
What is the InChIKey of N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide?
The InChIKey is PUIQBQWHYOSITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O3/c1-23-15-22-30(40-23)31(32(38)36-34(2,3)4)37(27-18-16-25(17-19-27)24-11-7-5-8-12-24)33(39)29-21-20-28(35-29)26-13-9-6-10-14-26/h6,9-10,13-22,24,31,35H,5,7-8,11-12H2,1-4H3,(H,36,38).
What are the key properties of N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide?
N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide has a molecular weight of 537.70 g/mol, XLogP of 7.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(4-cyclohexylphenyl)-5-phenyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 45488728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).