(2S,5R,6Z)-6-[[4-(3-aminopropylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C18H22N4O6S — CID 44624005

IUPAC(2S,5R,6Z)-6-[[4-(3-aminopropylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)N2C(=O)/C(=C/c3cc(C(=O)NCCCN)ccn3)[C@H]2S1(=O)=O
InChIInChI=1S/C18H22N4O6S/c1-18(2)13(17(25)26)22-15(24)12(16(22)29(18,27)28)9-11-8-10(4-7-20-11)14(23)21-6-3-5-19/h4,7-9,13,16H,3,5-6,19H2,1-2H3,(H,21,23)(H,25,26)/b12-9-/t13-,16+/m0/s1
InChIKeyCEUIGYTWAXGUBI-VELOCXKFSA-N
MW422.46 g/mol
LogP-0.63
Rot. Bonds6

About (2S,5R,6Z)-6-[[4-(3-aminopropylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6Z)-6-[[4-(3-aminopropylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 44624005) has the molecular formula C18H22N4O6S and a molecular weight of 422.46 g/mol. Its IUPAC name is (2S,5R,6Z)-6-[[4-(3-aminopropylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6Z)-6-[[4-(3-aminopropylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID44624005
Molecular FormulaC18H22N4O6S
Molecular Weight422.46 g/mol
Exact Mass422.13
IUPAC Name(2S,5R,6Z)-6-[[4-(3-aminopropylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)N2C(=O)/C(=C/c3cc(C(=O)NCCCN)ccn3)[C@H]2S1(=O)=O
InChIInChI=1S/C18H22N4O6S/c1-18(2)13(17(25)26)22-15(24)12(16(22)29(18,27)28)9-11-8-10(4-7-20-11)14(23)21-6-3-5-19/h4,7-9,13,16H,3,5-6,19H2,1-2H3,(H,21,23)(H,25,26)/b12-9-/t13-,16+/m0/s1
InChIKeyCEUIGYTWAXGUBI-VELOCXKFSA-N
XLogP-0.63
TPSA159.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6Z)-6-[[4-(3-aminopropylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6Z)-6-[[4-(3-aminopropylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 44624005) is (2S,5R,6Z)-6-[[4-(3-aminopropylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6Z)-6-[[4-(3-aminopropylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6Z)-6-[[4-(3-aminopropylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)[C@H](C(=O)O)N2C(=O)/C(=C/c3cc(C(=O)NCCCN)ccn3)[C@H]2S1(=O)=O.
What is the InChIKey of (2S,5R,6Z)-6-[[4-(3-aminopropylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is CEUIGYTWAXGUBI-VELOCXKFSA-N. The full InChI is InChI=1S/C18H22N4O6S/c1-18(2)13(17(25)26)22-15(24)12(16(22)29(18,27)28)9-11-8-10(4-7-20-11)14(23)21-6-3-5-19/h4,7-9,13,16H,3,5-6,19H2,1-2H3,(H,21,23)(H,25,26)/b12-9-/t13-,16+/m0/s1.
What are the key properties of (2S,5R,6Z)-6-[[4-(3-aminopropylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6Z)-6-[[4-(3-aminopropylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 422.46 g/mol, XLogP of -0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6Z)-6-[[4-(3-aminopropylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 44624005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).