2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[[2-[N,N-bis(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid

C28H40N10O10S2 — CID 155373077

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[[2-[N,N-bis(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[[2-[N,N-bis(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid (PubChem CID 155373077) has the molecular formula C28H40N10O10S2 and a molecular weight of 740.82 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[[2-[N,N-bis(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[[2-[N,N-bis(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid
• PubChem CID: 155373077
• Molecular Formula: C28H40N10O10S2
• Molecular Weight: 740.82 g/mol
• Exact Mass: 740.24
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[[2-[N,N-bis(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid
• SMILES: [H]/N=C(\N(CCCN)CCCN)N1Cc2ccc(OCC(O/N=C(\C(=O)NC3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)cc2C1
• InChI: InChI=1S/C28H40N10O10S2/c1-28(2)22(24(40)38(28)48-50(43,44)45)34-23(39)21(19-15-49-26(31)33-19)35-47-20(25(41)42)14-46-18-6-5-16-12-37(13-17(16)11-18)27(32)36(9-3-7-29)10-4-8-30/h5-6,11,15,20,22,32H,3-4,7-10,12-14,29-30H2,1-2H3,(H2,31,33)(H,34,39)(H,41,42)(H,43,44,45)/b32-27+,35-21-
• InChIKey: GESUQQQOTOMNEQ-URKYMULOSA-N
• XLogP: -0.93
• TPSA: 302.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.82
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[[2-[N,N-bis(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid?

The IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[[2-[N,N-bis(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid (CID 155373077) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[[2-[N,N-bis(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid.

What is the SMILES notation for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[[2-[N,N-bis(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid?

The canonical SMILES for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[[2-[N,N-bis(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid is [H]/N=C(\N(CCCN)CCCN)N1Cc2ccc(OCC(O/N=C(\C(=O)NC3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)cc2C1.

What is the InChIKey of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[[2-[N,N-bis(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid?

The InChIKey is GESUQQQOTOMNEQ-URKYMULOSA-N. The full InChI is InChI=1S/C28H40N10O10S2/c1-28(2)22(24(40)38(28)48-50(43,44)45)34-23(39)21(19-15-49-26(31)33-19)35-47-20(25(41)42)14-46-18-6-5-16-12-37(13-17(16)11-18)27(32)36(9-3-7-29)10-4-8-30/h5-6,11,15,20,22,32H,3-4,7-10,12-14,29-30H2,1-2H3,(H2,31,33)(H,34,39)(H,41,42)(H,43,44,45)/b32-27+,35-21-.

What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[[2-[N,N-bis(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid?

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[[2-[N,N-bis(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid has a molecular weight of 740.82 g/mol, XLogP of -0.93, 17 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-3-[[2-[N,N-bis(3-aminopropyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid is sourced from PubChem (CID 155373077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).