3-[5-[(3-carboxyphenyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C27H29N5O7S — CID 76682693

About 3-[5-[(3-carboxyphenyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

3-[5-[(3-carboxyphenyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 76682693) has the molecular formula C27H29N5O7S and a molecular weight of 567.62 g/mol. Its IUPAC name is 3-[5-[(3-carboxyphenyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[5-[(3-carboxyphenyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 76682693
• Molecular Formula: C27H29N5O7S
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.18
• IUPAC Name: 3-[5-[(3-carboxyphenyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CC(C(=O)Nc4cccc(C(=O)O)c4)N(Cc4cncnc4)C3)C(C)C12
• InChI: InChI=1S/C27H29N5O7S/c1-13-21-20(14(2)33)25(35)32(21)22(27(38)39)23(13)40-18-7-19(31(11-18)10-15-8-28-12-29-9-15)24(34)30-17-5-3-4-16(6-17)26(36)37/h3-6,8-9,12-14,18-21,33H,7,10-11H2,1-2H3,(H,30,34)(H,36,37)(H,38,39)
• InChIKey: XKGBSYSEHGOUTK-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 173.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-carboxyphenyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of 3-[5-[(3-carboxyphenyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 76682693) is 3-[5-[(3-carboxyphenyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for 3-[5-[(3-carboxyphenyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for 3-[5-[(3-carboxyphenyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CC(C(=O)Nc4cccc(C(=O)O)c4)N(Cc4cncnc4)C3)C(C)C12.

What is the InChIKey of 3-[5-[(3-carboxyphenyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is XKGBSYSEHGOUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O7S/c1-13-21-20(14(2)33)25(35)32(21)22(27(38)39)23(13)40-18-7-19(31(11-18)10-15-8-28-12-29-9-15)24(34)30-17-5-3-4-16(6-17)26(36)37/h3-6,8-9,12-14,18-21,33H,7,10-11H2,1-2H3,(H,30,34)(H,36,37)(H,38,39).

What are the key properties of 3-[5-[(3-carboxyphenyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

3-[5-[(3-carboxyphenyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 567.62 g/mol, XLogP of 1.64, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(3-carboxyphenyl)carbamoyl]-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 76682693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).