3-[1-[(3-carbamoylphenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C25H34N4O6S — CID 90816589

IUPAC3-[1-[(3-carbamoylphenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(O)C1C(=O)N2C(C(=O)O)C(SC3CC(C(=O)N(C)C)N(Cc4cccc(C(N)=O)c4)C3)C(C)C12
InChIInChI=1S/C25H34N4O6S/c1-12-19-18(13(2)30)24(33)29(19)20(25(34)35)21(12)36-16-9-17(23(32)27(3)4)28(11-16)10-14-6-5-7-15(8-14)22(26)31/h5-8,12-13,16-21,30H,9-11H2,1-4H3,(H2,26,31)(H,34,35)
InChIKeyKMZYTHPPOTZUST-UHFFFAOYSA-N
MW518.64 g/mol
LogP0.23
Rot. Bonds8

About 3-[1-[(3-carbamoylphenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

3-[1-[(3-carbamoylphenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 90816589) has the molecular formula C25H34N4O6S and a molecular weight of 518.64 g/mol. Its IUPAC name is 3-[1-[(3-carbamoylphenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-[(3-carbamoylphenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID90816589
Molecular FormulaC25H34N4O6S
Molecular Weight518.64 g/mol
Exact Mass518.22
IUPAC Name3-[1-[(3-carbamoylphenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(O)C1C(=O)N2C(C(=O)O)C(SC3CC(C(=O)N(C)C)N(Cc4cccc(C(N)=O)c4)C3)C(C)C12
InChIInChI=1S/C25H34N4O6S/c1-12-19-18(13(2)30)24(33)29(19)20(25(34)35)21(12)36-16-9-17(23(32)27(3)4)28(11-16)10-14-6-5-7-15(8-14)22(26)31/h5-8,12-13,16-21,30H,9-11H2,1-4H3,(H2,26,31)(H,34,35)
InChIKeyKMZYTHPPOTZUST-UHFFFAOYSA-N
XLogP0.23
TPSA144.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-carbamoylphenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of 3-[1-[(3-carbamoylphenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 90816589) is 3-[1-[(3-carbamoylphenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[1-[(3-carbamoylphenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for 3-[1-[(3-carbamoylphenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(O)C1C(=O)N2C(C(=O)O)C(SC3CC(C(=O)N(C)C)N(Cc4cccc(C(N)=O)c4)C3)C(C)C12.
What is the InChIKey of 3-[1-[(3-carbamoylphenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is KMZYTHPPOTZUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O6S/c1-12-19-18(13(2)30)24(33)29(19)20(25(34)35)21(12)36-16-9-17(23(32)27(3)4)28(11-16)10-14-6-5-7-15(8-14)22(26)31/h5-8,12-13,16-21,30H,9-11H2,1-4H3,(H2,26,31)(H,34,35).
What are the key properties of 3-[1-[(3-carbamoylphenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
3-[1-[(3-carbamoylphenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 518.64 g/mol, XLogP of 0.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-carbamoylphenyl)methyl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 90816589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).