(6R)-3-[(Z)-3-[(2-aminoacetyl)amino]prop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H19N7O6S3 — CID 139702212

About (6R)-3-[(Z)-3-[(2-aminoacetyl)amino]prop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[(Z)-3-[(2-aminoacetyl)amino]prop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139702212) has the molecular formula C17H19N7O6S3 and a molecular weight of 513.58 g/mol. Its IUPAC name is (6R)-3-[(Z)-3-[(2-aminoacetyl)amino]prop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[(Z)-3-[(2-aminoacetyl)amino]prop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 139702212
• Molecular Formula: C17H19N7O6S3
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.06
• IUPAC Name: (6R)-3-[(Z)-3-[(2-aminoacetyl)amino]prop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NCC(=O)NC/C=C\SC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C17H19N7O6S3/c18-4-9(25)20-2-1-3-31-8-6-32-15-11(14(27)24(15)12(8)16(28)29)22-13(26)10(23-30)7-5-33-17(19)21-7/h1,3,5,11,15,30H,2,4,6,18H2,(H2,19,21)(H,20,25)(H,22,26)(H,28,29)/b3-1-,23-10-/t11?,15-/m1/s1
• InChIKey: RFGRSHAAKGTTEP-KSWVROPVSA-N
• XLogP: -1.08
• TPSA: 213.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	-1.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(Z)-3-[(2-aminoacetyl)amino]prop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-[(Z)-3-[(2-aminoacetyl)amino]prop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139702212) is (6R)-3-[(Z)-3-[(2-aminoacetyl)amino]prop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-[(Z)-3-[(2-aminoacetyl)amino]prop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-[(Z)-3-[(2-aminoacetyl)amino]prop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NCC(=O)NC/C=C\SC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1.

What is the InChIKey of (6R)-3-[(Z)-3-[(2-aminoacetyl)amino]prop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is RFGRSHAAKGTTEP-KSWVROPVSA-N. The full InChI is InChI=1S/C17H19N7O6S3/c18-4-9(25)20-2-1-3-31-8-6-32-15-11(14(27)24(15)12(8)16(28)29)22-13(26)10(23-30)7-5-33-17(19)21-7/h1,3,5,11,15,30H,2,4,6,18H2,(H2,19,21)(H,20,25)(H,22,26)(H,28,29)/b3-1-,23-10-/t11?,15-/m1/s1.

What are the key properties of (6R)-3-[(Z)-3-[(2-aminoacetyl)amino]prop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-[(Z)-3-[(2-aminoacetyl)amino]prop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 513.58 g/mol, XLogP of -1.08, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(Z)-3-[(2-aminoacetyl)amino]prop-1-enyl]sulfanyl-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139702212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).