methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]hexanoate

C19H26N4O4S — CID 3846325

IUPACmethyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]hexanoate
SMILESCOC(=O)C(CCCCn1c(-c2csc(C)n2)cc(C(N)=O)c1C)NC(C)=O
InChIInChI=1S/C19H26N4O4S/c1-11-14(18(20)25)9-17(16-10-28-13(3)22-16)23(11)8-6-5-7-15(19(26)27-4)21-12(2)24/h9-10,15H,5-8H2,1-4H3,(H2,20,25)(H,21,24)
InChIKeySXJWFECKBSUUED-UHFFFAOYSA-N
MW406.51 g/mol
LogP2.18
Rot. Bonds9

About methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]hexanoate

methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]hexanoate (PubChem CID 3846325) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]hexanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]hexanoate
PubChem CID3846325
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC Namemethyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]hexanoate
SMILESCOC(=O)C(CCCCn1c(-c2csc(C)n2)cc(C(N)=O)c1C)NC(C)=O
InChIInChI=1S/C19H26N4O4S/c1-11-14(18(20)25)9-17(16-10-28-13(3)22-16)23(11)8-6-5-7-15(19(26)27-4)21-12(2)24/h9-10,15H,5-8H2,1-4H3,(H2,20,25)(H,21,24)
InChIKeySXJWFECKBSUUED-UHFFFAOYSA-N
XLogP2.18
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrol-1-yl]hexanoate
CID 3844614
methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pyrrol-1-yl]hexanoate
CID 3855758
N-(2-methoxyethyl)-1-(3-methoxypropyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3476879
2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1-(2-phenylethyl)pyrrole-3-carboxamide
CID 3847884
1-[(2,6-difluorophenyl)methyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3848725
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-heptan-3-yl-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 58740362
1-benzyl-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
CID 4598977
1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3848733
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 134081993
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethylhexyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3777211
5-(2-anilino-1,3-thiazol-4-yl)-2-methyl-1-(2-phenylethyl)pyrrole-3-carboxamide
CID 134082228
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyethyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3759435

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]hexanoate?
The IUPAC name of methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]hexanoate (CID 3846325) is methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]hexanoate.
What is the SMILES notation for methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]hexanoate?
The canonical SMILES for methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]hexanoate is COC(=O)C(CCCCn1c(-c2csc(C)n2)cc(C(N)=O)c1C)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]hexanoate?
The InChIKey is SXJWFECKBSUUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-11-14(18(20)25)9-17(16-10-28-13(3)22-16)23(11)8-6-5-7-15(19(26)27-4)21-12(2)24/h9-10,15H,5-8H2,1-4H3,(H2,20,25)(H,21,24).
What are the key properties of methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]hexanoate?
methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]hexanoate has a molecular weight of 406.51 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]hexanoate is sourced from PubChem (CID 3846325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).