(4R,5S,6S)-6-[1-[(3,4-dimethoxyphenyl)sulfonylamino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C25H34N4O8S2 — CID 170349069

IUPAC(4R,5S,6S)-6-[1-[(3,4-dimethoxyphenyl)sulfonylamino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)NC(C)[C@H]2C(=O)N3C(C(=O)O)=C(S[C@@H]4CN[C@H](C(=O)N(C)C)C4)[C@H](C)[C@H]23)cc1OC
InChIInChI=1S/C25H34N4O8S2/c1-12-20-19(13(2)27-39(34,35)15-7-8-17(36-5)18(10-15)37-6)24(31)29(20)21(25(32)33)22(12)38-14-9-16(26-11-14)23(30)28(3)4/h7-8,10,12-14,16,19-20,26-27H,9,11H2,1-6H3,(H,32,33)/t12-,13?,14+,16+,19-,20-/m1/s1
InChIKeyDJRWTHKZJDRELA-AKBOFDPYSA-N
MW582.70 g/mol
LogP0.70
Rot. Bonds10

About (4R,5S,6S)-6-[1-[(3,4-dimethoxyphenyl)sulfonylamino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-6-[1-[(3,4-dimethoxyphenyl)sulfonylamino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 170349069) has the molecular formula C25H34N4O8S2 and a molecular weight of 582.70 g/mol. Its IUPAC name is (4R,5S,6S)-6-[1-[(3,4-dimethoxyphenyl)sulfonylamino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6S)-6-[1-[(3,4-dimethoxyphenyl)sulfonylamino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID170349069
Molecular FormulaC25H34N4O8S2
Molecular Weight582.70 g/mol
Exact Mass582.18
IUPAC Name(4R,5S,6S)-6-[1-[(3,4-dimethoxyphenyl)sulfonylamino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)NC(C)[C@H]2C(=O)N3C(C(=O)O)=C(S[C@@H]4CN[C@H](C(=O)N(C)C)C4)[C@H](C)[C@H]23)cc1OC
InChIInChI=1S/C25H34N4O8S2/c1-12-20-19(13(2)27-39(34,35)15-7-8-17(36-5)18(10-15)37-6)24(31)29(20)21(25(32)33)22(12)38-14-9-16(26-11-14)23(30)28(3)4/h7-8,10,12-14,16,19-20,26-27H,9,11H2,1-6H3,(H,32,33)/t12-,13?,14+,16+,19-,20-/m1/s1
InChIKeyDJRWTHKZJDRELA-AKBOFDPYSA-N
XLogP0.70
TPSA154.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.70
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4R,5S,6S)-6-[1-[(3,4-dimethoxyphenyl)sulfonylamino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-[1-[(3,4-dimethoxyphenyl)sulfonylamino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6S)-6-[1-[(3,4-dimethoxyphenyl)sulfonylamino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 170349069) is (4R,5S,6S)-6-[1-[(3,4-dimethoxyphenyl)sulfonylamino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6S)-6-[1-[(3,4-dimethoxyphenyl)sulfonylamino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6S)-6-[1-[(3,4-dimethoxyphenyl)sulfonylamino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is COc1ccc(S(=O)(=O)NC(C)[C@H]2C(=O)N3C(C(=O)O)=C(S[C@@H]4CN[C@H](C(=O)N(C)C)C4)[C@H](C)[C@H]23)cc1OC.
What is the InChIKey of (4R,5S,6S)-6-[1-[(3,4-dimethoxyphenyl)sulfonylamino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is DJRWTHKZJDRELA-AKBOFDPYSA-N. The full InChI is InChI=1S/C25H34N4O8S2/c1-12-20-19(13(2)27-39(34,35)15-7-8-17(36-5)18(10-15)37-6)24(31)29(20)21(25(32)33)22(12)38-14-9-16(26-11-14)23(30)28(3)4/h7-8,10,12-14,16,19-20,26-27H,9,11H2,1-6H3,(H,32,33)/t12-,13?,14+,16+,19-,20-/m1/s1.
What are the key properties of (4R,5S,6S)-6-[1-[(3,4-dimethoxyphenyl)sulfonylamino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6S)-6-[1-[(3,4-dimethoxyphenyl)sulfonylamino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 582.70 g/mol, XLogP of 0.70, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-6-[1-[(3,4-dimethoxyphenyl)sulfonylamino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 170349069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).