(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(3,4-dihydroxyphenyl)-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C29H27N7O12S2 — CID 54015005

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

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(3,4-dihydroxyphenyl)-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54015005) has the molecular formula C29H27N7O12S2 and a molecular weight of 729.71 g/mol. Its IUPAC name is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(3,4-dihydroxyphenyl)-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(3,4-dihydroxyphenyl)-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54015005
• Molecular Formula: C29H27N7O12S2
• Molecular Weight: 729.71 g/mol
• Exact Mass: 729.12
• IUPAC Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(3,4-dihydroxyphenyl)-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C(NC(=O)c3cc(=O)c(O)c[nH]3)c3ccc(O)c(O)c3)CS[C@@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C29H27N7O12S2/c1-29(2,27(46)47)48-35-19(13-9-50-28(30)32-13)23(42)34-20-24(43)36-21(26(44)45)11(8-49-25(20)36)18(10-3-4-14(37)15(38)5-10)33-22(41)12-6-16(39)17(40)7-31-12/h3-7,9,18,20,25,37-38,40H,8H2,1-2H3,(H2,30,32)(H,31,39)(H,33,41)(H,34,42)(H,44,45)(H,46,47)/t18?,20?,25-/m0/s1
• InChIKey: KVABOQAEMRVRKB-WNEJPSKBSA-N
• XLogP: 0.02
• TPSA: 307.16 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.71
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(3,4-dihydroxyphenyl)-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(3,4-dihydroxyphenyl)-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54015005) is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(3,4-dihydroxyphenyl)-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(3,4-dihydroxyphenyl)-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C(NC(=O)c3cc(=O)c(O)c[nH]3)c3ccc(O)c(O)c3)CS[C@@H]12)c1csc(N)n1)C(=O)O.

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

The InChIKey is KVABOQAEMRVRKB-WNEJPSKBSA-N. The full InChI is InChI=1S/C29H27N7O12S2/c1-29(2,27(46)47)48-35-19(13-9-50-28(30)32-13)23(42)34-20-24(43)36-21(26(44)45)11(8-49-25(20)36)18(10-3-4-14(37)15(38)5-10)33-22(41)12-6-16(39)17(40)7-31-12/h3-7,9,18,20,25,37-38,40H,8H2,1-2H3,(H2,30,32)(H,31,39)(H,33,41)(H,34,42)(H,44,45)(H,46,47)/t18?,20?,25-/m0/s1.

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

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(3,4-dihydroxyphenyl)-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 729.71 g/mol, XLogP of 0.02, 11 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(3,4-dihydroxyphenyl)-[(5-hydroxy-4-oxo-1H-pyridine-2-carbonyl)amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54015005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).