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

C20H30N4O5S — CID 159152795

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

(4R,6R)-6-[(2S)-6-amino-4-oxohexan-2-yl]-3-[(3S)-5-(formamidomethyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 159152795) has the molecular formula C20H30N4O5S and a molecular weight of 438.55 g/mol. Its IUPAC name is (4R,6R)-6-[(2S)-6-amino-4-oxohexan-2-yl]-3-[(3S)-5-(formamidomethyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,6R)-6-[(2S)-6-amino-4-oxohexan-2-yl]-3-[(3S)-5-(formamidomethyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 159152795
• Molecular Formula: C20H30N4O5S
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.19
• IUPAC Name: (4R,6R)-6-[(2S)-6-amino-4-oxohexan-2-yl]-3-[(3S)-5-(formamidomethyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@H]1C(S[C@@H]2CNC(CNC=O)C2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)CC(=O)CCN)C12
• InChI: InChI=1S/C20H30N4O5S/c1-10(5-13(26)3-4-21)15-16-11(2)18(17(20(28)29)24(16)19(15)27)30-14-6-12(23-8-14)7-22-9-25/h9-12,14-16,23H,3-8,21H2,1-2H3,(H,22,25)(H,28,29)/t10-,11+,12?,14-,15+,16?/m0/s1
• InChIKey: NNKLBTCSJHTRSI-WHHIISCGSA-N
• XLogP: -0.09
• TPSA: 141.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R,6R)-6-[(2S)-6-amino-4-oxohexan-2-yl]-3-[(3S)-5-(formamidomethyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 159152795) is (4R,6R)-6-[(2S)-6-amino-4-oxohexan-2-yl]-3-[(3S)-5-(formamidomethyl)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,6R)-6-[(2S)-6-amino-4-oxohexan-2-yl]-3-[(3S)-5-(formamidomethyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,6R)-6-[(2S)-6-amino-4-oxohexan-2-yl]-3-[(3S)-5-(formamidomethyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@H]1C(S[C@@H]2CNC(CNC=O)C2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)CC(=O)CCN)C12.

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

The InChIKey is NNKLBTCSJHTRSI-WHHIISCGSA-N. The full InChI is InChI=1S/C20H30N4O5S/c1-10(5-13(26)3-4-21)15-16-11(2)18(17(20(28)29)24(16)19(15)27)30-14-6-12(23-8-14)7-22-9-25/h9-12,14-16,23H,3-8,21H2,1-2H3,(H,22,25)(H,28,29)/t10-,11+,12?,14-,15+,16?/m0/s1.

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

(4R,6R)-6-[(2S)-6-amino-4-oxohexan-2-yl]-3-[(3S)-5-(formamidomethyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 438.55 g/mol, XLogP of -0.09, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6R)-6-[(2S)-6-amino-4-oxohexan-2-yl]-3-[(3S)-5-(formamidomethyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 159152795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).