(4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[(6,7-dihydroxy-4-oxo-1-propan-2-ylquinolin-3-yl)methyl-pentylamino]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C36H45N7O10S2 — CID 90127461

About (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[(6,7-dihydroxy-4-oxo-1-propan-2-ylquinolin-3-yl)methyl-pentylamino]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[(6,7-dihydroxy-4-oxo-1-propan-2-ylquinolin-3-yl)methyl-pentylamino]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 90127461) has the molecular formula C36H45N7O10S2 and a molecular weight of 799.93 g/mol. Its IUPAC name is (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[(6,7-dihydroxy-4-oxo-1-propan-2-ylquinolin-3-yl)methyl-pentylamino]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[(6,7-dihydroxy-4-oxo-1-propan-2-ylquinolin-3-yl)methyl-pentylamino]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 90127461
• Molecular Formula: C36H45N7O10S2
• Molecular Weight: 799.93 g/mol
• Exact Mass: 799.27
• IUPAC Name: (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[(6,7-dihydroxy-4-oxo-1-propan-2-ylquinolin-3-yl)methyl-pentylamino]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCCCCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2S[C@H]1C)Cc1cn(C(C)C)c2cc(O)c(O)cc2c1=O
• InChI: InChI=1S/C36H45N7O10S2/c1-7-8-9-10-41(13-19-14-42(17(2)3)23-12-25(45)24(44)11-20(23)29(19)46)15-21-18(4)55-32-27(31(48)43(32)28(21)33(49)50)39-30(47)26(22-16-54-35(37)38-22)40-53-36(5,6)34(51)52/h11-12,14,16-18,27,32,44-45H,7-10,13,15H2,1-6H3,(H2,37,38)(H,39,47)(H,49,50)(H,51,52)/b40-26-/t18-,27+,32+/m0/s1
• InChIKey: PBBVCPSHLLAGDB-NIWQJOSGSA-N
• XLogP: 3.44
• TPSA: 250.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.93
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[(6,7-dihydroxy-4-oxo-1-propan-2-ylquinolin-3-yl)methyl-pentylamino]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[(6,7-dihydroxy-4-oxo-1-propan-2-ylquinolin-3-yl)methyl-pentylamino]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 90127461) is (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[(6,7-dihydroxy-4-oxo-1-propan-2-ylquinolin-3-yl)methyl-pentylamino]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[(6,7-dihydroxy-4-oxo-1-propan-2-ylquinolin-3-yl)methyl-pentylamino]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCCCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2S[C@H]1C)Cc1cn(C(C)C)c2cc(O)c(O)cc2c1=O.

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

The InChIKey is PBBVCPSHLLAGDB-NIWQJOSGSA-N. The full InChI is InChI=1S/C36H45N7O10S2/c1-7-8-9-10-41(13-19-14-42(17(2)3)23-12-25(45)24(44)11-20(23)29(19)46)15-21-18(4)55-32-27(31(48)43(32)28(21)33(49)50)39-30(47)26(22-16-54-35(37)38-22)40-53-36(5,6)34(51)52/h11-12,14,16-18,27,32,44-45H,7-10,13,15H2,1-6H3,(H2,37,38)(H,39,47)(H,49,50)(H,51,52)/b40-26-/t18-,27+,32+/m0/s1.

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

(4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[(6,7-dihydroxy-4-oxo-1-propan-2-ylquinolin-3-yl)methyl-pentylamino]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 799.93 g/mol, XLogP of 3.44, 16 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[(6,7-dihydroxy-4-oxo-1-propan-2-ylquinolin-3-yl)methyl-pentylamino]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 90127461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).