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

C24H28N4O4S — CID 3844614

IUPACmethyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrol-1-yl]hexanoate
SMILESCOC(=O)C(CCCCn1c(-c2csc(-c3ccccc3)n2)cc(C(N)=O)c1C)NC(C)=O
InChIInChI=1S/C24H28N4O4S/c1-15-18(22(25)30)13-21(20-14-33-23(27-20)17-9-5-4-6-10-17)28(15)12-8-7-11-19(24(31)32-3)26-16(2)29/h4-6,9-10,13-14,19H,7-8,11-12H2,1-3H3,(H2,25,30)(H,26,29)
InChIKeyXJABHHAFLMMLMJ-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.53
Rot. Bonds10

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

methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrol-1-yl]hexanoate (PubChem CID 3844614) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrol-1-yl]hexanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrol-1-yl]hexanoate
PubChem CID3844614
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Namemethyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrol-1-yl]hexanoate
SMILESCOC(=O)C(CCCCn1c(-c2csc(-c3ccccc3)n2)cc(C(N)=O)c1C)NC(C)=O
InChIInChI=1S/C24H28N4O4S/c1-15-18(22(25)30)13-21(20-14-33-23(27-20)17-9-5-4-6-10-17)28(15)12-8-7-11-19(24(31)32-3)26-16(2)29/h4-6,9-10,13-14,19H,7-8,11-12H2,1-3H3,(H2,25,30)(H,26,29)
InChIKeyXJABHHAFLMMLMJ-UHFFFAOYSA-N
XLogP3.53
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.53
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-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pyrrol-1-yl]hexanoate
CID 3855758
methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]hexanoate
CID 3846325
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 134081993
2-methyl-1-[2-(4-methylphenyl)ethyl]-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 134081995
1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3844613
1-(cyclohexylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 134081994
2-methyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrole-3-carboxamide
CID 3860026
5-(2-anilino-1,3-thiazol-4-yl)-2-methyl-1-(2-phenylethyl)pyrrole-3-carboxamide
CID 134082228
2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1-(2-phenylethyl)pyrrole-3-carboxamide
CID 3847884
1-benzyl-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
CID 4598977
N-butyl-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3811364
1-[(2-methoxyphenyl)methyl]-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
CID 3857906

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrol-1-yl]hexanoate?
The IUPAC name of methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrol-1-yl]hexanoate (CID 3844614) is methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-(2-phenyl-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-phenyl-1,3-thiazol-4-yl)pyrrol-1-yl]hexanoate?
The canonical SMILES for methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrol-1-yl]hexanoate is COC(=O)C(CCCCn1c(-c2csc(-c3ccccc3)n2)cc(C(N)=O)c1C)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrol-1-yl]hexanoate?
The InChIKey is XJABHHAFLMMLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-15-18(22(25)30)13-21(20-14-33-23(27-20)17-9-5-4-6-10-17)28(15)12-8-7-11-19(24(31)32-3)26-16(2)29/h4-6,9-10,13-14,19H,7-8,11-12H2,1-3H3,(H2,25,30)(H,26,29).
What are the key properties of methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrol-1-yl]hexanoate?
methyl 2-acetamido-6-[3-carbamoyl-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrol-1-yl]hexanoate has a molecular weight of 468.58 g/mol, XLogP of 3.53, 10 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-phenyl-1,3-thiazol-4-yl)pyrrol-1-yl]hexanoate is sourced from PubChem (CID 3844614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).