(4R,5R)-3-[(3S,5S)-5-(4-amino-5-oxopyrrolidin-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C18H26N4O5S — CID 67842482

About (4R,5R)-3-[(3S,5S)-5-(4-amino-5-oxopyrrolidin-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5R)-3-[(3S,5S)-5-(4-amino-5-oxopyrrolidin-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67842482) has the molecular formula C18H26N4O5S and a molecular weight of 410.50 g/mol. Its IUPAC name is (4R,5R)-3-[(3S,5S)-5-(4-amino-5-oxopyrrolidin-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5R)-3-[(3S,5S)-5-(4-amino-5-oxopyrrolidin-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 67842482
• Molecular Formula: C18H26N4O5S
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.16
• IUPAC Name: (4R,5R)-3-[(3S,5S)-5-(4-amino-5-oxopyrrolidin-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)C1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C4CNC(=O)C4N)C3)[C@H](C)[C@@H]12
• InChI: InChI=1S/C18H26N4O5S/c1-6-13-11(7(2)23)17(25)22(13)14(18(26)27)15(6)28-8-3-10(20-4-8)9-5-21-16(24)12(9)19/h6-13,20,23H,3-5,19H2,1-2H3,(H,21,24)(H,26,27)/t6-,7-,8+,9?,10+,11?,12?,13+/m1/s1
• InChIKey: QCQRYZMXVQDPMY-CJLTVTAGSA-N
• XLogP: -1.32
• TPSA: 144.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.50
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3-[(3S,5S)-5-(4-amino-5-oxopyrrolidin-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5R)-3-[(3S,5S)-5-(4-amino-5-oxopyrrolidin-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67842482) is (4R,5R)-3-[(3S,5S)-5-(4-amino-5-oxopyrrolidin-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5R)-3-[(3S,5S)-5-(4-amino-5-oxopyrrolidin-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5R)-3-[(3S,5S)-5-(4-amino-5-oxopyrrolidin-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)C1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C4CNC(=O)C4N)C3)[C@H](C)[C@@H]12.

What is the InChIKey of (4R,5R)-3-[(3S,5S)-5-(4-amino-5-oxopyrrolidin-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is QCQRYZMXVQDPMY-CJLTVTAGSA-N. The full InChI is InChI=1S/C18H26N4O5S/c1-6-13-11(7(2)23)17(25)22(13)14(18(26)27)15(6)28-8-3-10(20-4-8)9-5-21-16(24)12(9)19/h6-13,20,23H,3-5,19H2,1-2H3,(H,21,24)(H,26,27)/t6-,7-,8+,9?,10+,11?,12?,13+/m1/s1.

What are the key properties of (4R,5R)-3-[(3S,5S)-5-(4-amino-5-oxopyrrolidin-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5R)-3-[(3S,5S)-5-(4-amino-5-oxopyrrolidin-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 410.50 g/mol, XLogP of -1.32, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-3-[(3S,5S)-5-(4-amino-5-oxopyrrolidin-3-yl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67842482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).