(2S)-3-[4-[2-(3-aminopropylamino)-4-pyridinyl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid

C27H32N8O10S2 — CID 135384198

About (2S)-3-[4-[2-(3-aminopropylamino)-4-pyridinyl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid

(2S)-3-[4-[2-(3-aminopropylamino)-4-pyridinyl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid (PubChem CID 135384198) has the molecular formula C27H32N8O10S2 and a molecular weight of 692.73 g/mol. Its IUPAC name is (2S)-3-[4-[2-(3-aminopropylamino)-4-pyridinyl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[2-(3-aminopropylamino)-4-pyridinyl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid
• PubChem CID: 135384198
• Molecular Formula: C27H32N8O10S2
• Molecular Weight: 692.73 g/mol
• Exact Mass: 692.17
• IUPAC Name: (2S)-3-[4-[2-(3-aminopropylamino)-4-pyridinyl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid
• SMILES: CC1(C)C(NC(=O)/C(=N\O[C@@H](COc2ccc(-c3ccnc(NCCCN)c3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C27H32N8O10S2/c1-27(2)22(24(37)35(27)45-47(40,41)42)33-23(36)21(18-14-46-26(29)32-18)34-44-19(25(38)39)13-43-17-6-4-15(5-7-17)16-8-11-31-20(12-16)30-10-3-9-28/h4-8,11-12,14,19,22H,3,9-10,13,28H2,1-2H3,(H2,29,32)(H,30,31)(H,33,36)(H,38,39)(H,40,41,42)/b34-21-/t19-,22?/m0/s1
• InChIKey: FIHJSJASOZJUHA-DWEZNUPCSA-N
• XLogP: 0.64
• TPSA: 270.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.73
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(3-aminopropylamino)-4-pyridinyl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid?

The IUPAC name of (2S)-3-[4-[2-(3-aminopropylamino)-4-pyridinyl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid (CID 135384198) is (2S)-3-[4-[2-(3-aminopropylamino)-4-pyridinyl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid.

What is the SMILES notation for (2S)-3-[4-[2-(3-aminopropylamino)-4-pyridinyl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid?

The canonical SMILES for (2S)-3-[4-[2-(3-aminopropylamino)-4-pyridinyl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid is CC1(C)C(NC(=O)/C(=N\O[C@@H](COc2ccc(-c3ccnc(NCCCN)c3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.

What is the InChIKey of (2S)-3-[4-[2-(3-aminopropylamino)-4-pyridinyl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid?

The InChIKey is FIHJSJASOZJUHA-DWEZNUPCSA-N. The full InChI is InChI=1S/C27H32N8O10S2/c1-27(2)22(24(37)35(27)45-47(40,41)42)33-23(36)21(18-14-46-26(29)32-18)34-44-19(25(38)39)13-43-17-6-4-15(5-7-17)16-8-11-31-20(12-16)30-10-3-9-28/h4-8,11-12,14,19,22H,3,9-10,13,28H2,1-2H3,(H2,29,32)(H,30,31)(H,33,36)(H,38,39)(H,40,41,42)/b34-21-/t19-,22?/m0/s1.

What are the key properties of (2S)-3-[4-[2-(3-aminopropylamino)-4-pyridinyl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid?

(2S)-3-[4-[2-(3-aminopropylamino)-4-pyridinyl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid has a molecular weight of 692.73 g/mol, XLogP of 0.64, 16 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[2-(3-aminopropylamino)-4-pyridinyl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid is sourced from PubChem (CID 135384198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).