3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid

C23H27N11O9S2 — CID 123357890

About 3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid

3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid (PubChem CID 123357890) has the molecular formula C23H27N11O9S2 and a molecular weight of 665.67 g/mol. Its IUPAC name is 3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid
• PubChem CID: 123357890
• Molecular Formula: C23H27N11O9S2
• Molecular Weight: 665.67 g/mol
• Exact Mass: 665.14
• IUPAC Name: 3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid
• SMILES: NCC/N=C(\N)c1ccc(OCC(ON=C(C(=O)NC2C(=O)N(S(=O)(=O)O)C2Cn2cncn2)c2csc(N)n2)C(=O)O)cc1
• InChI: InChI=1S/C23H27N11O9S2/c24-5-6-28-19(25)12-1-3-13(4-2-12)42-8-16(22(37)38)43-32-17(14-9-44-23(26)30-14)20(35)31-18-15(7-33-11-27-10-29-33)34(21(18)36)45(39,40)41/h1-4,9-11,15-16,18H,5-8,24H2,(H2,25,28)(H2,26,30)(H,31,35)(H,37,38)(H,39,40,41)
• InChIKey: OBMYLHHSPDVQAD-UHFFFAOYSA-N
• XLogP: -2.57
• TPSA: 305.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.67
LogP ≤ 5	-2.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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 3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid?

The IUPAC name of 3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid (CID 123357890) is 3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid.

What is the SMILES notation for 3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid?

The canonical SMILES for 3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid is NCC/N=C(\N)c1ccc(OCC(ON=C(C(=O)NC2C(=O)N(S(=O)(=O)O)C2Cn2cncn2)c2csc(N)n2)C(=O)O)cc1.

What is the InChIKey of 3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid?

The InChIKey is OBMYLHHSPDVQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N11O9S2/c24-5-6-28-19(25)12-1-3-13(4-2-12)42-8-16(22(37)38)43-32-17(14-9-44-23(26)30-14)20(35)31-18-15(7-33-11-27-10-29-33)34(21(18)36)45(39,40)41/h1-4,9-11,15-16,18H,5-8,24H2,(H2,25,28)(H2,26,30)(H,31,35)(H,37,38)(H,39,40,41).

What are the key properties of 3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid?

3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid has a molecular weight of 665.67 g/mol, XLogP of -2.57, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid is sourced from PubChem (CID 123357890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).