(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methylidene-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

C20H28N4O4S — CID 50902243

IUPAC(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methylidene-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESC=C1C[C@@H](C(=O)Nc2ncc(C)s2)N(C(=O)[C@H](CC2CCCC2)CN(O)C=O)C1
InChIInChI=1S/C20H28N4O4S/c1-13-7-17(18(26)22-20-21-9-14(2)29-20)24(10-13)19(27)16(11-23(28)12-25)8-15-5-3-4-6-15/h9,12,15-17,28H,1,3-8,10-11H2,2H3,(H,21,22,26)/t16-,17+/m1/s1
InChIKeyKBXXLFWIFHCVTA-SJORKVTESA-N
MW420.54 g/mol
LogP2.59
Rot. Bonds8

About (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methylidene-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methylidene-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 50902243) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methylidene-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methylidene-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID50902243
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methylidene-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESC=C1C[C@@H](C(=O)Nc2ncc(C)s2)N(C(=O)[C@H](CC2CCCC2)CN(O)C=O)C1
InChIInChI=1S/C20H28N4O4S/c1-13-7-17(18(26)22-20-21-9-14(2)29-20)24(10-13)19(27)16(11-23(28)12-25)8-15-5-3-4-6-15/h9,12,15-17,28H,1,3-8,10-11H2,2H3,(H,21,22,26)/t16-,17+/m1/s1
InChIKeyKBXXLFWIFHCVTA-SJORKVTESA-N
XLogP2.59
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methylidene-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methylidene-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methylidene-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 50902243) is (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methylidene-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methylidene-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methylidene-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is C=C1C[C@@H](C(=O)Nc2ncc(C)s2)N(C(=O)[C@H](CC2CCCC2)CN(O)C=O)C1.
What is the InChIKey of (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methylidene-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is KBXXLFWIFHCVTA-SJORKVTESA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-13-7-17(18(26)22-20-21-9-14(2)29-20)24(10-13)19(27)16(11-23(28)12-25)8-15-5-3-4-6-15/h9,12,15-17,28H,1,3-8,10-11H2,2H3,(H,21,22,26)/t16-,17+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methylidene-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methylidene-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 420.54 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methylidene-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 50902243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).