5-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]penta-2,4-diynyl 4-hydroxypiperidine-1-carboxylate

C23H28N4O8S — CID 126651181

IUPAC5-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]penta-2,4-diynyl 4-hydroxypiperidine-1-carboxylate
SMILESC[C@@](CCN1Cc2cc(C#CC#CCOC(=O)N3CCC(O)CC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C23H28N4O8S/c1-23(20(29)24-32,36(2,33)34)9-12-26-16-18-14-17(15-27(18)21(26)30)6-4-3-5-13-35-22(31)25-10-7-19(28)8-11-25/h14-15,19,28,32H,7-13,16H2,1-2H3,(H,24,29)/t23-/m1/s1
InChIKeyKULLPTFZLIDHPA-HSZRJFAPSA-N
MW520.56 g/mol
LogP-0.08
Rot. Bonds6

About 5-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]penta-2,4-diynyl 4-hydroxypiperidine-1-carboxylate

5-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]penta-2,4-diynyl 4-hydroxypiperidine-1-carboxylate (PubChem CID 126651181) has the molecular formula C23H28N4O8S and a molecular weight of 520.56 g/mol. Its IUPAC name is 5-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]penta-2,4-diynyl 4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Name5-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]penta-2,4-diynyl 4-hydroxypiperidine-1-carboxylate
PubChem CID126651181
Molecular FormulaC23H28N4O8S
Molecular Weight520.56 g/mol
Exact Mass520.16
IUPAC Name5-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]penta-2,4-diynyl 4-hydroxypiperidine-1-carboxylate
SMILESC[C@@](CCN1Cc2cc(C#CC#CCOC(=O)N3CCC(O)CC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C23H28N4O8S/c1-23(20(29)24-32,36(2,33)34)9-12-26-16-18-14-17(15-27(18)21(26)30)6-4-3-5-13-35-22(31)25-10-7-19(28)8-11-25/h14-15,19,28,32H,7-13,16H2,1-2H3,(H,24,29)/t23-/m1/s1
InChIKeyKULLPTFZLIDHPA-HSZRJFAPSA-N
XLogP-0.08
TPSA158.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]penta-2,4-diynyl 4-hydroxypiperidine-1-carboxylate 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 5-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]penta-2,4-diynyl 4-hydroxypiperidine-1-carboxylate?
The IUPAC name of 5-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]penta-2,4-diynyl 4-hydroxypiperidine-1-carboxylate (CID 126651181) is 5-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]penta-2,4-diynyl 4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for 5-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]penta-2,4-diynyl 4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for 5-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]penta-2,4-diynyl 4-hydroxypiperidine-1-carboxylate is C[C@@](CCN1Cc2cc(C#CC#CCOC(=O)N3CCC(O)CC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of 5-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]penta-2,4-diynyl 4-hydroxypiperidine-1-carboxylate?
The InChIKey is KULLPTFZLIDHPA-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H28N4O8S/c1-23(20(29)24-32,36(2,33)34)9-12-26-16-18-14-17(15-27(18)21(26)30)6-4-3-5-13-35-22(31)25-10-7-19(28)8-11-25/h14-15,19,28,32H,7-13,16H2,1-2H3,(H,24,29)/t23-/m1/s1.
What are the key properties of 5-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]penta-2,4-diynyl 4-hydroxypiperidine-1-carboxylate?
5-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]penta-2,4-diynyl 4-hydroxypiperidine-1-carboxylate has a molecular weight of 520.56 g/mol, XLogP of -0.08, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]penta-2,4-diynyl 4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 126651181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).