(2S)-3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[(Z)-[2-[[(2R,3S)-2-[[4-(aminomethyl)triazol-2-yl]methyl]-4-hydroxy-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid

C24H32N12O9S2 — CID 139321962

About (2S)-3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[(Z)-[2-[[(2R,3S)-2-[[4-(aminomethyl)triazol-2-yl]methyl]-4-hydroxy-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid

(2S)-3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[(Z)-[2-[[(2R,3S)-2-[[4-(aminomethyl)triazol-2-yl]methyl]-4-hydroxy-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid (PubChem CID 139321962) has the molecular formula C24H32N12O9S2 and a molecular weight of 696.73 g/mol. Its IUPAC name is (2S)-3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[(Z)-[2-[[(2R,3S)-2-[[4-(aminomethyl)triazol-2-yl]methyl]-4-hydroxy-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[(Z)-[2-[[(2R,3S)-2-[[4-(aminomethyl)triazol-2-yl]methyl]-4-hydroxy-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid
• PubChem CID: 139321962
• Molecular Formula: C24H32N12O9S2
• Molecular Weight: 696.73 g/mol
• Exact Mass: 696.19
• IUPAC Name: (2S)-3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[(Z)-[2-[[(2R,3S)-2-[[4-(aminomethyl)triazol-2-yl]methyl]-4-hydroxy-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid
• SMILES: NCC/N=C(\N)c1ccc(OC[C@H](O/N=C(\C(=O)N[C@@H]2C(O)N(S(=O)(=O)O)[C@@H]2Cn2ncc(CN)n2)c2csc(N)n2)C(=O)O)cc1
• InChI: InChI=1S/C24H32N12O9S2/c25-5-6-29-20(27)12-1-3-14(4-2-12)44-10-17(23(39)40)45-34-18(15-11-46-24(28)31-15)21(37)32-19-16(36(22(19)38)47(41,42)43)9-35-30-8-13(7-26)33-35/h1-4,8,11,16-17,19,22,38H,5-7,9-10,25-26H2,(H2,27,29)(H2,28,31)(H,32,37)(H,39,40)(H,41,42,43)/b34-18-/t16-,17+,19+,22?/m1/s1
• InChIKey: WXUCIWOVGWOOLV-AJHBBXNSSA-N
• XLogP: -3.32
• TPSA: 335.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.73
LogP ≤ 5	-3.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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 (2S)-3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[(Z)-[2-[[(2R,3S)-2-[[4-(aminomethyl)triazol-2-yl]methyl]-4-hydroxy-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid?

The IUPAC name of (2S)-3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[(Z)-[2-[[(2R,3S)-2-[[4-(aminomethyl)triazol-2-yl]methyl]-4-hydroxy-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid (CID 139321962) is (2S)-3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[(Z)-[2-[[(2R,3S)-2-[[4-(aminomethyl)triazol-2-yl]methyl]-4-hydroxy-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid.

What is the SMILES notation for (2S)-3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[(Z)-[2-[[(2R,3S)-2-[[4-(aminomethyl)triazol-2-yl]methyl]-4-hydroxy-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid?

The canonical SMILES for (2S)-3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[(Z)-[2-[[(2R,3S)-2-[[4-(aminomethyl)triazol-2-yl]methyl]-4-hydroxy-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid is NCC/N=C(\N)c1ccc(OC[C@H](O/N=C(\C(=O)N[C@@H]2C(O)N(S(=O)(=O)O)[C@@H]2Cn2ncc(CN)n2)c2csc(N)n2)C(=O)O)cc1.

What is the InChIKey of (2S)-3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[(Z)-[2-[[(2R,3S)-2-[[4-(aminomethyl)triazol-2-yl]methyl]-4-hydroxy-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid?

The InChIKey is WXUCIWOVGWOOLV-AJHBBXNSSA-N. The full InChI is InChI=1S/C24H32N12O9S2/c25-5-6-29-20(27)12-1-3-14(4-2-12)44-10-17(23(39)40)45-34-18(15-11-46-24(28)31-15)21(37)32-19-16(36(22(19)38)47(41,42)43)9-35-30-8-13(7-26)33-35/h1-4,8,11,16-17,19,22,38H,5-7,9-10,25-26H2,(H2,27,29)(H2,28,31)(H,32,37)(H,39,40)(H,41,42,43)/b34-18-/t16-,17+,19+,22?/m1/s1.

What are the key properties of (2S)-3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[(Z)-[2-[[(2R,3S)-2-[[4-(aminomethyl)triazol-2-yl]methyl]-4-hydroxy-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid?

(2S)-3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[(Z)-[2-[[(2R,3S)-2-[[4-(aminomethyl)triazol-2-yl]methyl]-4-hydroxy-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid has a molecular weight of 696.73 g/mol, XLogP of -3.32, 16 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[N'-(2-aminoethyl)carbamimidoyl]phenoxy]-2-[(Z)-[2-[[(2R,3S)-2-[[4-(aminomethyl)triazol-2-yl]methyl]-4-hydroxy-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxypropanoic acid is sourced from PubChem (CID 139321962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).