(2S)-3-[4-[1-[3-(3-aminopropylamino)propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid

C29H40N9O10S2+ — CID 135384175

About (2S)-3-[4-[1-[3-(3-aminopropylamino)propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(E)-[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-[1-[3-(3-aminopropylamino)propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(E)-[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 135384175) has the molecular formula C29H40N9O10S2+ and a molecular weight of 738.83 g/mol. Its IUPAC name is (2S)-3-[4-[1-[3-(3-aminopropylamino)propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(E)-[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-[1-[3-(3-aminopropylamino)propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(E)-[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: 135384175
• Molecular Formula: C29H40N9O10S2+
• Molecular Weight: 738.83 g/mol
• Exact Mass: 738.23
• IUPAC Name: (2S)-3-[4-[1-[3-(3-aminopropylamino)propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(E)-[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: C[n+]1cc(-c2ccc(OC[C@H](O/N=C(/C(=O)NC3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)cc2)cn1CCCNCCCN
• InChI: InChI=1S/C29H39N9O10S2/c1-29(2)24(26(40)38(29)48-50(43,44)45)34-25(39)23(21-17-49-28(31)33-21)35-47-22(27(41)42)16-46-20-8-6-18(7-9-20)19-14-36(3)37(15-19)13-5-12-32-11-4-10-30/h6-9,14-15,17,22,24,32H,4-5,10-13,16,30H2,1-3H3,(H4-,31,33,34,39,41,42,43,44,45)/p+1/b35-23+/t22-,24?/m0/s1
• InChIKey: JKFIPUHQCCEUMQ-DZAOXTFWSA-O
• XLogP: -0.56
• TPSA: 266.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.83
LogP ≤ 5	-0.56
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[1-[3-(3-aminopropylamino)propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(E)-[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-[1-[3-(3-aminopropylamino)propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(E)-[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 135384175) is (2S)-3-[4-[1-[3-(3-aminopropylamino)propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(E)-[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-[1-[3-(3-aminopropylamino)propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(E)-[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-[1-[3-(3-aminopropylamino)propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(E)-[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 C[n+]1cc(-c2ccc(OC[C@H](O/N=C(/C(=O)NC3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)cc2)cn1CCCNCCCN.

What is the InChIKey of (2S)-3-[4-[1-[3-(3-aminopropylamino)propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(E)-[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 JKFIPUHQCCEUMQ-DZAOXTFWSA-O. The full InChI is InChI=1S/C29H39N9O10S2/c1-29(2)24(26(40)38(29)48-50(43,44)45)34-25(39)23(21-17-49-28(31)33-21)35-47-22(27(41)42)16-46-20-8-6-18(7-9-20)19-14-36(3)37(15-19)13-5-12-32-11-4-10-30/h6-9,14-15,17,22,24,32H,4-5,10-13,16,30H2,1-3H3,(H4-,31,33,34,39,41,42,43,44,45)/p+1/b35-23+/t22-,24?/m0/s1.

What are the key properties of (2S)-3-[4-[1-[3-(3-aminopropylamino)propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(E)-[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-[1-[3-(3-aminopropylamino)propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(E)-[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 738.83 g/mol, XLogP of -0.56, 19 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[1-[3-(3-aminopropylamino)propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(E)-[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 135384175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).