(6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-(5-propyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C22H28N4O4S3 — CID 6711981

IUPAC(6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-(5-propyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCCN1CN([C@@H](C(=O)N[C@@H]2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)CSC1=S
InChIInChI=1S/C22H28N4O4S3/c1-4-10-24-11-25(12-32-21(24)31)15(13-8-6-5-7-9-13)17(27)23-14-18(28)26-16(20(29)30)22(2,3)33-19(14)26/h5-9,14-16,19H,4,10-12H2,1-3H3,(H,23,27)(H,29,30)/t14-,15-,16?,19?/m1/s1
InChIKeyDXSWMQGENGTFMW-JYMZVQIXSA-N
MW508.69 g/mol
LogP2.32
Rot. Bonds7

About (6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-(5-propyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-(5-propyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 6711981) has the molecular formula C22H28N4O4S3 and a molecular weight of 508.69 g/mol. Its IUPAC name is (6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-(5-propyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-(5-propyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID6711981
Molecular FormulaC22H28N4O4S3
Molecular Weight508.69 g/mol
Exact Mass508.13
IUPAC Name(6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-(5-propyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCCN1CN([C@@H](C(=O)N[C@@H]2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)CSC1=S
InChIInChI=1S/C22H28N4O4S3/c1-4-10-24-11-25(12-32-21(24)31)15(13-8-6-5-7-9-13)17(27)23-14-18(28)26-16(20(29)30)22(2,3)33-19(14)26/h5-9,14-16,19H,4,10-12H2,1-3H3,(H,23,27)(H,29,30)/t14-,15-,16?,19?/m1/s1
InChIKeyDXSWMQGENGTFMW-JYMZVQIXSA-N
XLogP2.32
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.69
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-(5-propyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-4-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 (6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-(5-propyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-(5-propyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 6711981) is (6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-(5-propyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-(5-propyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-(5-propyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CCCN1CN([C@@H](C(=O)N[C@@H]2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)CSC1=S.
What is the InChIKey of (6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-(5-propyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is DXSWMQGENGTFMW-JYMZVQIXSA-N. The full InChI is InChI=1S/C22H28N4O4S3/c1-4-10-24-11-25(12-32-21(24)31)15(13-8-6-5-7-9-13)17(27)23-14-18(28)26-16(20(29)30)22(2,3)33-19(14)26/h5-9,14-16,19H,4,10-12H2,1-3H3,(H,23,27)(H,29,30)/t14-,15-,16?,19?/m1/s1.
What are the key properties of (6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-(5-propyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-(5-propyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 508.69 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-(5-propyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 6711981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).