(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[(1-ethyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl-pentylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid

C34H39N7O12S2 — CID 89495986

About (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[(1-ethyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl-pentylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[(1-ethyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl-pentylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid (PubChem CID 89495986) has the molecular formula C34H39N7O12S2 and a molecular weight of 801.86 g/mol. Its IUPAC name is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[(1-ethyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl-pentylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[(1-ethyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl-pentylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid
• PubChem CID: 89495986
• Molecular Formula: C34H39N7O12S2
• Molecular Weight: 801.86 g/mol
• Exact Mass: 801.21
• IUPAC Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[(1-ethyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl-pentylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid
• SMILES: CCCCCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](CC(=O)O)C(=O)O)c3csc(N)n3)[C@H]2SC1)Cc1cn(CC)c2cc(O)c(O)cc2c1=O
• InChI: InChI=1S/C34H39N7O12S2/c1-3-5-6-7-39(11-16-13-40(4-2)20-9-22(43)21(42)8-18(20)28(16)46)12-17-14-54-31-26(30(48)41(31)27(17)33(51)52)37-29(47)25(19-15-55-34(35)36-19)38-53-23(32(49)50)10-24(44)45/h8-9,13,15,23,26,31,42-43H,3-7,10-12,14H2,1-2H3,(H2,35,36)(H,37,47)(H,44,45)(H,49,50)(H,51,52)/b38-25-/t23-,26+,31+/m0/s1
• InChIKey: AMUQBLWSMFJYRN-VOBVLSDMSA-N
• XLogP: 1.55
• TPSA: 287.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.86
LogP ≤ 5	1.55
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 (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[(1-ethyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl-pentylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid?

The IUPAC name of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[(1-ethyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl-pentylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid (CID 89495986) is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[(1-ethyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl-pentylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid.

What is the SMILES notation for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[(1-ethyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl-pentylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid?

The canonical SMILES for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[(1-ethyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl-pentylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid is CCCCCN(CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](CC(=O)O)C(=O)O)c3csc(N)n3)[C@H]2SC1)Cc1cn(CC)c2cc(O)c(O)cc2c1=O.

What is the InChIKey of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[(1-ethyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl-pentylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid?

The InChIKey is AMUQBLWSMFJYRN-VOBVLSDMSA-N. The full InChI is InChI=1S/C34H39N7O12S2/c1-3-5-6-7-39(11-16-13-40(4-2)20-9-22(43)21(42)8-18(20)28(16)46)12-17-14-54-31-26(30(48)41(31)27(17)33(51)52)37-29(47)25(19-15-55-34(35)36-19)38-53-23(32(49)50)10-24(44)45/h8-9,13,15,23,26,31,42-43H,3-7,10-12,14H2,1-2H3,(H2,35,36)(H,37,47)(H,44,45)(H,49,50)(H,51,52)/b38-25-/t23-,26+,31+/m0/s1.

What are the key properties of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[(1-ethyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl-pentylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid?

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[(1-ethyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl-pentylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid has a molecular weight of 801.86 g/mol, XLogP of 1.55, 18 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(6R,7R)-2-carboxy-3-[[(1-ethyl-6,7-dihydroxy-4-oxoquinolin-3-yl)methyl-pentylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethylidene]amino]oxybutanedioic acid is sourced from PubChem (CID 89495986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).