1-[3,3-dimethyl-2-(3-prop-2-ynoxypropanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

About 1-[3,3-dimethyl-2-(3-prop-2-ynoxypropanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[3,3-dimethyl-2-(3-prop-2-ynoxypropanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 138108208) has the molecular formula C28H36N4O5S and a molecular weight of 540.69 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-(3-prop-2-ynoxypropanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	1-[3,3-dimethyl-2-(3-prop-2-ynoxypropanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID	138108208
Molecular Formula	C28H36N4O5S
Molecular Weight	540.69 g/mol
Exact Mass	540.24
IUPAC Name	1-[3,3-dimethyl-2-(3-prop-2-ynoxypropanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILES	C#CCOCCC(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChI	InChI=1S/C28H36N4O5S/c1-6-12-37-13-11-23(34)31-25(28(3,4)5)27(36)32-16-21(33)14-22(32)26(35)29-15-19-7-9-20(10-8-19)24-18(2)30-17-38-24/h1,7-10,17,21-22,25,33H,11-16H2,2-5H3,(H,29,35)(H,31,34)
InChIKey	AFKRHNLUPSUNPJ-UHFFFAOYSA-N
XLogP	2.27
TPSA	120.86 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-2-(3-prop-2-ynoxypropanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[3,3-dimethyl-2-(3-prop-2-ynoxypropanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 138108208) is 1-[3,3-dimethyl-2-(3-prop-2-ynoxypropanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[3,3-dimethyl-2-(3-prop-2-ynoxypropanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[3,3-dimethyl-2-(3-prop-2-ynoxypropanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is C#CCOCCC(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.

What is the InChIKey of 1-[3,3-dimethyl-2-(3-prop-2-ynoxypropanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is AFKRHNLUPSUNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5S/c1-6-12-37-13-11-23(34)31-25(28(3,4)5)27(36)32-16-21(33)14-22(32)26(35)29-15-19-7-9-20(10-8-19)24-18(2)30-17-38-24/h1,7-10,17,21-22,25,33H,11-16H2,2-5H3,(H,29,35)(H,31,34).

What are the key properties of 1-[3,3-dimethyl-2-(3-prop-2-ynoxypropanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[3,3-dimethyl-2-(3-prop-2-ynoxypropanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 540.69 g/mol, XLogP of 2.27, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,3-dimethyl-2-(3-prop-2-ynoxypropanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138108208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).