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

C37H45ClN8O11S2 — CID 90127479

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

(4S,6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[2-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]ethyl-pentylamino]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 90127479) has the molecular formula C37H45ClN8O11S2 and a molecular weight of 877.40 g/mol. Its IUPAC name is (4S,6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[2-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]ethyl-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)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[2-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]ethyl-pentylamino]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 90127479
• Molecular Formula: C37H45ClN8O11S2
• Molecular Weight: 877.40 g/mol
• Exact Mass: 876.23
• IUPAC Name: (4S,6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[2-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]ethyl-pentylamino]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCCCCN(CCNC(=O)c1cn(CC)c2cc(O)c(O)c(Cl)c2c1=O)CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2S[C@H]1C
• InChI: InChI=1S/C37H45ClN8O11S2/c1-6-8-9-11-44(12-10-40-30(50)19-15-45(7-2)21-13-22(47)29(49)24(38)23(21)28(19)48)14-18-17(3)59-33-26(32(52)46(33)27(18)34(53)54)42-31(51)25(20-16-58-36(39)41-20)43-57-37(4,5)35(55)56/h13,15-17,26,33,47,49H,6-12,14H2,1-5H3,(H2,39,41)(H,40,50)(H,42,51)(H,53,54)(H,55,56)/b43-25-/t17-,26?,33+/m0/s1
• InChIKey: VWOBSJYMMKPEPP-OYQZZIBVSA-N
• XLogP: 2.76
• TPSA: 279.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.40
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[2-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]ethyl-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)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[2-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]ethyl-pentylamino]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 90127479) is (4S,6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[2-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]ethyl-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)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[2-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]ethyl-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)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[2-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]ethyl-pentylamino]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCCCN(CCNC(=O)c1cn(CC)c2cc(O)c(O)c(Cl)c2c1=O)CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2S[C@H]1C.

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

The InChIKey is VWOBSJYMMKPEPP-OYQZZIBVSA-N. The full InChI is InChI=1S/C37H45ClN8O11S2/c1-6-8-9-11-44(12-10-40-30(50)19-15-45(7-2)21-13-22(47)29(49)24(38)23(21)28(19)48)14-18-17(3)59-33-26(32(52)46(33)27(18)34(53)54)42-31(51)25(20-16-58-36(39)41-20)43-57-37(4,5)35(55)56/h13,15-17,26,33,47,49H,6-12,14H2,1-5H3,(H2,39,41)(H,40,50)(H,42,51)(H,53,54)(H,55,56)/b43-25-/t17-,26?,33+/m0/s1.

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

(4S,6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[2-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]ethyl-pentylamino]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 877.40 g/mol, XLogP of 2.76, 18 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[2-[(5-chloro-1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]ethyl-pentylamino]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 90127479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).