1-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid

C19H29N3O7S — CID 4964269

IUPAC1-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid
SMILESCC(C)C(NC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C19H29N3O7S/c1-10(2)14(17(25)21-7-5-11(6-8-21)18(26)27)20-16(24)15-19(3,4)30(28,29)13-9-12(23)22(13)15/h10-11,13-15H,5-9H2,1-4H3,(H,20,24)(H,26,27)
InChIKeyFJOJKGVGZJXZNM-UHFFFAOYSA-N
MW443.52 g/mol
LogP-0.42
Rot. Bonds5

About 1-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid

1-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid (PubChem CID 4964269) has the molecular formula C19H29N3O7S and a molecular weight of 443.52 g/mol. Its IUPAC name is 1-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid
PubChem CID4964269
Molecular FormulaC19H29N3O7S
Molecular Weight443.52 g/mol
Exact Mass443.17
IUPAC Name1-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid
SMILESCC(C)C(NC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C19H29N3O7S/c1-10(2)14(17(25)21-7-5-11(6-8-21)18(26)27)20-16(24)15-19(3,4)30(28,29)13-9-12(23)22(13)15/h10-11,13-15H,5-9H2,1-4H3,(H,20,24)(H,26,27)
InChIKeyFJOJKGVGZJXZNM-UHFFFAOYSA-N
XLogP-0.42
TPSA141.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid (CID 4964269) is 1-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid is CC(C)C(NC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C)C(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid?
The InChIKey is FJOJKGVGZJXZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O7S/c1-10(2)14(17(25)21-7-5-11(6-8-21)18(26)27)20-16(24)15-19(3,4)30(28,29)13-9-12(23)22(13)15/h10-11,13-15H,5-9H2,1-4H3,(H,20,24)(H,26,27).
What are the key properties of 1-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid?
1-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid has a molecular weight of 443.52 g/mol, XLogP of -0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4964269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).