N-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide

C29H35N3O3S — CID 83272790

IUPACN-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide
SMILESCC(C)CN1C(=O)C(Nc2ccc(C(C)C)cc2)=C(Sc2cccc(NC(=O)C3CCCC3)c2)C1=O
InChIInChI=1S/C29H35N3O3S/c1-18(2)17-32-28(34)25(30-22-14-12-20(13-15-22)19(3)4)26(29(32)35)36-24-11-7-10-23(16-24)31-27(33)21-8-5-6-9-21/h7,10-16,18-19,21,30H,5-6,8-9,17H2,1-4H3,(H,31,33)
InChIKeyXTOCIPZNSGEQEY-UHFFFAOYSA-N
MW505.68 g/mol
LogP6.38
Rot. Bonds9

About N-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide

N-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide (PubChem CID 83272790) has the molecular formula C29H35N3O3S and a molecular weight of 505.68 g/mol. Its IUPAC name is N-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide
PubChem CID83272790
Molecular FormulaC29H35N3O3S
Molecular Weight505.68 g/mol
Exact Mass505.24
IUPAC NameN-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide
SMILESCC(C)CN1C(=O)C(Nc2ccc(C(C)C)cc2)=C(Sc2cccc(NC(=O)C3CCCC3)c2)C1=O
InChIInChI=1S/C29H35N3O3S/c1-18(2)17-32-28(34)25(30-22-14-12-20(13-15-22)19(3)4)26(29(32)35)36-24-11-7-10-23(16-24)31-27(33)21-8-5-6-9-21/h7,10-16,18-19,21,30H,5-6,8-9,17H2,1-4H3,(H,31,33)
InChIKeyXTOCIPZNSGEQEY-UHFFFAOYSA-N
XLogP6.38
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.68
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzenesulfonamide
CID 83273118
2-chloro-N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275175
N-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
CID 83272770
N-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 83272752
N-[3-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide
CID 83275169
N-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901392
N-[3-[1-(4-methoxyphenyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide
CID 71956925
N-[4-(4-propan-2-ylanilino)phenyl]cyclobutanecarboxamide
CID 112986646
N-(4-propan-2-ylphenyl)cyclohexanecarboxamide
CID 849011
ethane;N-(4-propan-2-ylphenyl)cyclopropanecarboxamide
CID 143709659
N-[3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]cyclopropanecarboxamide
CID 19318740
N-[4-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide
CID 83277904

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide?
The IUPAC name of N-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide (CID 83272790) is N-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide?
The canonical SMILES for N-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide is CC(C)CN1C(=O)C(Nc2ccc(C(C)C)cc2)=C(Sc2cccc(NC(=O)C3CCCC3)c2)C1=O.
What is the InChIKey of N-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide?
The InChIKey is XTOCIPZNSGEQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3S/c1-18(2)17-32-28(34)25(30-22-14-12-20(13-15-22)19(3)4)26(29(32)35)36-24-11-7-10-23(16-24)31-27(33)21-8-5-6-9-21/h7,10-16,18-19,21,30H,5-6,8-9,17H2,1-4H3,(H,31,33).
What are the key properties of N-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide?
N-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide has a molecular weight of 505.68 g/mol, XLogP of 6.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide is sourced from PubChem (CID 83272790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).