(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(5,6-diamino-3-methyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H27N9O7S3 — CID 173355456

About (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(5,6-diamino-3-methyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(5,6-diamino-3-methyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 173355456) has the molecular formula C22H27N9O7S3 and a molecular weight of 625.72 g/mol. Its IUPAC name is (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(5,6-diamino-3-methyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(5,6-diamino-3-methyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 173355456
• Molecular Formula: C22H27N9O7S3
• Molecular Weight: 625.72 g/mol
• Exact Mass: 625.12
• IUPAC Name: (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(5,6-diamino-3-methyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(CC(=O)O)O/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NC(N)=C(N)CN3C)CS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C22H27N9O7S3/c1-8(3-12(32)33)38-29-13(11-7-40-21(25)26-11)17(34)27-14-18(35)31-15(20(36)37)9(5-39-19(14)31)6-41-22-28-16(24)10(23)4-30(22)2/h7-8,14,19H,3-6,23-24H2,1-2H3,(H2,25,26)(H,27,34)(H,32,33)(H,36,37)/b29-13-/t8?,14?,19-/m0/s1
• InChIKey: VGVPMBNRBWIYIG-HMKCRMSVSA-N
• XLogP: -0.83
• TPSA: 252.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	625.72
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(5,6-diamino-3-methyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(5,6-diamino-3-methyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 173355456) is (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(5,6-diamino-3-methyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(5,6-diamino-3-methyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(5,6-diamino-3-methyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(CC(=O)O)O/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC3=NC(N)=C(N)CN3C)CS[C@@H]12)c1csc(N)n1.

What is the InChIKey of (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(5,6-diamino-3-methyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is VGVPMBNRBWIYIG-HMKCRMSVSA-N. The full InChI is InChI=1S/C22H27N9O7S3/c1-8(3-12(32)33)38-29-13(11-7-40-21(25)26-11)17(34)27-14-18(35)31-15(20(36)37)9(5-39-19(14)31)6-41-22-28-16(24)10(23)4-30(22)2/h7-8,14,19H,3-6,23-24H2,1-2H3,(H2,25,26)(H,27,34)(H,32,33)(H,36,37)/b29-13-/t8?,14?,19-/m0/s1.

What are the key properties of (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(5,6-diamino-3-methyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(5,6-diamino-3-methyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 625.72 g/mol, XLogP of -0.83, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(5,6-diamino-3-methyl-4H-pyrimidin-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 173355456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).