(2S,3R,5R,6Z)-3-methyl-3-[2-[methyl-[2-(methylamino)ethyl]amino]ethylcarbamoyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C21H29N5O7S — CID 44624211

IUPAC(2S,3R,5R,6Z)-3-methyl-3-[2-[methyl-[2-(methylamino)ethyl]amino]ethylcarbamoyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCNCCN(C)CCNC(=O)OC[C@@]1(C)[C@H](C(=O)O)N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O
InChIInChI=1S/C21H29N5O7S/c1-21(13-33-20(30)24-9-11-25(3)10-8-22-2)16(19(28)29)26-17(27)15(18(26)34(21,31)32)12-14-6-4-5-7-23-14/h4-7,12,16,18,22H,8-11,13H2,1-3H3,(H,24,30)(H,28,29)/b15-12-/t16-,18+,21-/m0/s1
InChIKeyQSCDAXGTRGTTAY-YEVGAWLCSA-N
MW495.56 g/mol
LogP-0.85
Rot. Bonds10

About (2S,3R,5R,6Z)-3-methyl-3-[2-[methyl-[2-(methylamino)ethyl]amino]ethylcarbamoyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3R,5R,6Z)-3-methyl-3-[2-[methyl-[2-(methylamino)ethyl]amino]ethylcarbamoyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 44624211) has the molecular formula C21H29N5O7S and a molecular weight of 495.56 g/mol. Its IUPAC name is (2S,3R,5R,6Z)-3-methyl-3-[2-[methyl-[2-(methylamino)ethyl]amino]ethylcarbamoyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,5R,6Z)-3-methyl-3-[2-[methyl-[2-(methylamino)ethyl]amino]ethylcarbamoyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID44624211
Molecular FormulaC21H29N5O7S
Molecular Weight495.56 g/mol
Exact Mass495.18
IUPAC Name(2S,3R,5R,6Z)-3-methyl-3-[2-[methyl-[2-(methylamino)ethyl]amino]ethylcarbamoyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCNCCN(C)CCNC(=O)OC[C@@]1(C)[C@H](C(=O)O)N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O
InChIInChI=1S/C21H29N5O7S/c1-21(13-33-20(30)24-9-11-25(3)10-8-22-2)16(19(28)29)26-17(27)15(18(26)34(21,31)32)12-14-6-4-5-7-23-14/h4-7,12,16,18,22H,8-11,13H2,1-3H3,(H,24,30)(H,28,29)/b15-12-/t16-,18+,21-/m0/s1
InChIKeyQSCDAXGTRGTTAY-YEVGAWLCSA-N
XLogP-0.85
TPSA158.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3R,5R,6Z)-3-methyl-3-[2-[methyl-[2-(methylamino)ethyl]amino]ethylcarbamoyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,6Z)-3-methyl-3-[2-[methyl-[2-(methylamino)ethyl]amino]ethylcarbamoyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,3R,5R,6Z)-3-methyl-3-[2-[methyl-[2-(methylamino)ethyl]amino]ethylcarbamoyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 44624211) is (2S,3R,5R,6Z)-3-methyl-3-[2-[methyl-[2-(methylamino)ethyl]amino]ethylcarbamoyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,5R,6Z)-3-methyl-3-[2-[methyl-[2-(methylamino)ethyl]amino]ethylcarbamoyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3R,5R,6Z)-3-methyl-3-[2-[methyl-[2-(methylamino)ethyl]amino]ethylcarbamoyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CNCCN(C)CCNC(=O)OC[C@@]1(C)[C@H](C(=O)O)N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O.
What is the InChIKey of (2S,3R,5R,6Z)-3-methyl-3-[2-[methyl-[2-(methylamino)ethyl]amino]ethylcarbamoyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is QSCDAXGTRGTTAY-YEVGAWLCSA-N. The full InChI is InChI=1S/C21H29N5O7S/c1-21(13-33-20(30)24-9-11-25(3)10-8-22-2)16(19(28)29)26-17(27)15(18(26)34(21,31)32)12-14-6-4-5-7-23-14/h4-7,12,16,18,22H,8-11,13H2,1-3H3,(H,24,30)(H,28,29)/b15-12-/t16-,18+,21-/m0/s1.
What are the key properties of (2S,3R,5R,6Z)-3-methyl-3-[2-[methyl-[2-(methylamino)ethyl]amino]ethylcarbamoyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,3R,5R,6Z)-3-methyl-3-[2-[methyl-[2-(methylamino)ethyl]amino]ethylcarbamoyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 495.56 g/mol, XLogP of -0.85, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,6Z)-3-methyl-3-[2-[methyl-[2-(methylamino)ethyl]amino]ethylcarbamoyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 44624211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).