N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide

C29H31N3O3S — CID 40581047

IUPACN-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(CN(C(=O)c2ccc(-c3ccccc3)[nH]2)[C@@H](C(=O)NC(C)(C)C)c2cccs2)cc1
InChIInChI=1S/C29H31N3O3S/c1-29(2,3)31-27(33)26(25-11-8-18-36-25)32(19-20-12-14-22(35-4)15-13-20)28(34)24-17-16-23(30-24)21-9-6-5-7-10-21/h5-18,26,30H,19H2,1-4H3,(H,31,33)/t26-/m1/s1
InChIKeyMHDGEPJVKDLWRC-AREMUKBSSA-N
MW501.65 g/mol
LogP6.05
Rot. Bonds8

About N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide

N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide (PubChem CID 40581047) has the molecular formula C29H31N3O3S and a molecular weight of 501.65 g/mol. Its IUPAC name is N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide
PubChem CID40581047
Molecular FormulaC29H31N3O3S
Molecular Weight501.65 g/mol
Exact Mass501.21
IUPAC NameN-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(CN(C(=O)c2ccc(-c3ccccc3)[nH]2)[C@@H](C(=O)NC(C)(C)C)c2cccs2)cc1
InChIInChI=1S/C29H31N3O3S/c1-29(2,3)31-27(33)26(25-11-8-18-36-25)32(19-20-12-14-22(35-4)15-13-20)28(34)24-17-16-23(30-24)21-9-6-5-7-10-21/h5-18,26,30H,19H2,1-4H3,(H,31,33)/t26-/m1/s1
InChIKeyMHDGEPJVKDLWRC-AREMUKBSSA-N
XLogP6.05
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 40581051
N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 1142358
N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-hydroxyethyl)-5-phenyl-1H-pyrrole-2-carboxamide
CID 5207214
N-[(1R)-2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-fluorophenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 40581082
N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-[(4-fluorophenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 3179244
N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-thiophen-2-ylacetamide
CID 3179189
N-[2-(3-methylbutylamino)-2-oxo-1-pyridin-4-ylethyl]-5-phenyl-N-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxamide
CID 3179672
N-[2-(tert-butylamino)-1-(1H-indol-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-3-phenylprop-2-ynamide
CID 102432913
(2R)-N-[(4-methoxyphenyl)methyl]-2-thiophen-2-yl-2-[(2-thiophen-2-ylacetyl)-(thiophen-2-ylmethyl)amino]acetamide
CID 1450014
(2R)-2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide
CID 40581267
N'-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(2-fluorophenyl)-N'-[(4-methoxyphenyl)methyl]oxamide
CID 3220057
N-benzyl-2-[(4-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-phenylacetamide
CID 3201947

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide (CID 40581047) is N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide is COc1ccc(CN(C(=O)c2ccc(-c3ccccc3)[nH]2)[C@@H](C(=O)NC(C)(C)C)c2cccs2)cc1.
What is the InChIKey of N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide?
The InChIKey is MHDGEPJVKDLWRC-AREMUKBSSA-N. The full InChI is InChI=1S/C29H31N3O3S/c1-29(2,3)31-27(33)26(25-11-8-18-36-25)32(19-20-12-14-22(35-4)15-13-20)28(34)24-17-16-23(30-24)21-9-6-5-7-10-21/h5-18,26,30H,19H2,1-4H3,(H,31,33)/t26-/m1/s1.
What are the key properties of N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide?
N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide has a molecular weight of 501.65 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(tert-butylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]-5-phenyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 40581047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).