(2S)-3-[4-[(5S)-2-(2-aminoethylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C26H35N9O10S2 — CID 135383801

About (2S)-3-[4-[(5S)-2-(2-aminoethylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

(2S)-3-[4-[(5S)-2-(2-aminoethylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 135383801) has the molecular formula C26H35N9O10S2 and a molecular weight of 697.75 g/mol. Its IUPAC name is (2S)-3-[4-[(5S)-2-(2-aminoethylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[(5S)-2-(2-aminoethylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 135383801
• Molecular Formula: C26H35N9O10S2
• Molecular Weight: 697.75 g/mol
• Exact Mass: 697.19
• IUPAC Name: (2S)-3-[4-[(5S)-2-(2-aminoethylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CC1(C)[C@H](NC(=O)/C(=N\O[C@@](C)(COc2ccc([C@@H]3CN=C(NCCN)NC3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C26H35N9O10S2/c1-25(2)19(21(37)35(25)45-47(40,41)42)33-20(36)18(17-12-46-23(28)32-17)34-44-26(3,22(38)39)13-43-16-6-4-14(5-7-16)15-10-30-24(31-11-15)29-9-8-27/h4-7,12,15,19H,8-11,13,27H2,1-3H3,(H2,28,32)(H,33,36)(H,38,39)(H2,29,30,31)(H,40,41,42)/b34-18-/t19-,26+/m1/s1
• InChIKey: LMKYJOVIPRERQX-XXULYIQZSA-N
• XLogP: -1.20
• TPSA: 282.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.75
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-[(5S)-2-(2-aminoethylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of (2S)-3-[4-[(5S)-2-(2-aminoethylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 135383801) is (2S)-3-[4-[(5S)-2-(2-aminoethylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

What is the SMILES notation for (2S)-3-[4-[(5S)-2-(2-aminoethylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for (2S)-3-[4-[(5S)-2-(2-aminoethylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is CC1(C)[C@H](NC(=O)/C(=N\O[C@@](C)(COc2ccc([C@@H]3CN=C(NCCN)NC3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.

What is the InChIKey of (2S)-3-[4-[(5S)-2-(2-aminoethylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is LMKYJOVIPRERQX-XXULYIQZSA-N. The full InChI is InChI=1S/C26H35N9O10S2/c1-25(2)19(21(37)35(25)45-47(40,41)42)33-20(36)18(17-12-46-23(28)32-17)34-44-26(3,22(38)39)13-43-16-6-4-14(5-7-16)15-10-30-24(31-11-15)29-9-8-27/h4-7,12,15,19H,8-11,13,27H2,1-3H3,(H2,28,32)(H,33,36)(H,38,39)(H2,29,30,31)(H,40,41,42)/b34-18-/t19-,26+/m1/s1.

What are the key properties of (2S)-3-[4-[(5S)-2-(2-aminoethylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

(2S)-3-[4-[(5S)-2-(2-aminoethylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 697.75 g/mol, XLogP of -1.20, 14 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[(5S)-2-(2-aminoethylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 135383801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).