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

C20H30N4O6S2 — CID 59969698

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

(4R)-3-[(5S)-5-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 59969698) has the molecular formula C20H30N4O6S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is (4R)-3-[(5S)-5-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylmethyl]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: (4R)-3-[(5S)-5-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 59969698
• Molecular Formula: C20H30N4O6S2
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.16
• IUPAC Name: (4R)-3-[(5S)-5-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylmethyl]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(SC3CN[C@H](CSCCC(=O)NCC(N)=O)C3)[C@H](C)C12
• InChI: InChI=1S/C20H30N4O6S2/c1-9-16-15(10(2)25)19(28)24(16)17(20(29)30)18(9)32-12-5-11(22-6-12)8-31-4-3-14(27)23-7-13(21)26/h9-12,15-16,22,25H,3-8H2,1-2H3,(H2,21,26)(H,23,27)(H,29,30)/t9-,10?,11+,12?,15?,16?/m1/s1
• InChIKey: HJYZYAMXCVDQRC-NWPCTOQYSA-N
• XLogP: -0.67
• TPSA: 162.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(5S)-5-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylmethyl]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 (4R)-3-[(5S)-5-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 59969698) is (4R)-3-[(5S)-5-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylmethyl]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 (4R)-3-[(5S)-5-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylmethyl]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 (4R)-3-[(5S)-5-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylmethyl]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(SC3CN[C@H](CSCCC(=O)NCC(N)=O)C3)[C@H](C)C12.

What is the InChIKey of (4R)-3-[(5S)-5-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylmethyl]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 HJYZYAMXCVDQRC-NWPCTOQYSA-N. The full InChI is InChI=1S/C20H30N4O6S2/c1-9-16-15(10(2)25)19(28)24(16)17(20(29)30)18(9)32-12-5-11(22-6-12)8-31-4-3-14(27)23-7-13(21)26/h9-12,15-16,22,25H,3-8H2,1-2H3,(H2,21,26)(H,23,27)(H,29,30)/t9-,10?,11+,12?,15?,16?/m1/s1.

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

(4R)-3-[(5S)-5-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylmethyl]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 486.62 g/mol, XLogP of -0.67, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[(5S)-5-[[3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]sulfanylmethyl]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 59969698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).