3-[4-[1-(3-aminopropyl)-2-[[(3R)-pyrrolidin-3-yl]methyl]pyrazol-2-ium-4-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]oxypropanoic acid

C30H40N9O10S2+ — CID 135384181

About 3-[4-[1-(3-aminopropyl)-2-[[(3R)-pyrrolidin-3-yl]methyl]pyrazol-2-ium-4-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]oxypropanoic acid

3-[4-[1-(3-aminopropyl)-2-[[(3R)-pyrrolidin-3-yl]methyl]pyrazol-2-ium-4-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]oxypropanoic acid (PubChem CID 135384181) has the molecular formula C30H40N9O10S2+ and a molecular weight of 750.84 g/mol. Its IUPAC name is 3-[4-[1-(3-aminopropyl)-2-[[(3R)-pyrrolidin-3-yl]methyl]pyrazol-2-ium-4-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]oxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[1-(3-aminopropyl)-2-[[(3R)-pyrrolidin-3-yl]methyl]pyrazol-2-ium-4-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]oxypropanoic acid
• PubChem CID: 135384181
• Molecular Formula: C30H40N9O10S2+
• Molecular Weight: 750.84 g/mol
• Exact Mass: 750.23
• IUPAC Name: 3-[4-[1-(3-aminopropyl)-2-[[(3R)-pyrrolidin-3-yl]methyl]pyrazol-2-ium-4-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]oxypropanoic acid
• SMILES: CC1(C)[C@H](NC(=O)/C(=N\OC(COc2ccc(-c3cn(CCCN)[n+](C[C@@H]4CCNC4)c3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C30H39N9O10S2/c1-30(2)25(27(41)39(30)49-51(44,45)46)35-26(40)24(22-17-50-29(32)34-22)36-48-23(28(42)43)16-47-21-6-4-19(5-7-21)20-14-37(11-3-9-31)38(15-20)13-18-8-10-33-12-18/h4-7,14-15,17-18,23,25,33H,3,8-13,16,31H2,1-2H3,(H4-,32,34,35,40,42,43,44,45,46)/p+1/b36-24-/t18-,23?,25-/m1/s1
• InChIKey: NGCVBRWAOKTZHC-WMEVBMCHSA-O
• XLogP: -0.47
• TPSA: 266.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.84
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[4-[1-(3-aminopropyl)-2-[[(3R)-pyrrolidin-3-yl]methyl]pyrazol-2-ium-4-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]oxypropanoic acid?

The IUPAC name of 3-[4-[1-(3-aminopropyl)-2-[[(3R)-pyrrolidin-3-yl]methyl]pyrazol-2-ium-4-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]oxypropanoic acid (CID 135384181) is 3-[4-[1-(3-aminopropyl)-2-[[(3R)-pyrrolidin-3-yl]methyl]pyrazol-2-ium-4-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]oxypropanoic acid.

What is the SMILES notation for 3-[4-[1-(3-aminopropyl)-2-[[(3R)-pyrrolidin-3-yl]methyl]pyrazol-2-ium-4-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]oxypropanoic acid?

The canonical SMILES for 3-[4-[1-(3-aminopropyl)-2-[[(3R)-pyrrolidin-3-yl]methyl]pyrazol-2-ium-4-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]oxypropanoic acid is CC1(C)[C@H](NC(=O)/C(=N\OC(COc2ccc(-c3cn(CCCN)[n+](C[C@@H]4CCNC4)c3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.

What is the InChIKey of 3-[4-[1-(3-aminopropyl)-2-[[(3R)-pyrrolidin-3-yl]methyl]pyrazol-2-ium-4-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]oxypropanoic acid?

The InChIKey is NGCVBRWAOKTZHC-WMEVBMCHSA-O. The full InChI is InChI=1S/C30H39N9O10S2/c1-30(2)25(27(41)39(30)49-51(44,45)46)35-26(40)24(22-17-50-29(32)34-22)36-48-23(28(42)43)16-47-21-6-4-19(5-7-21)20-14-37(11-3-9-31)38(15-20)13-18-8-10-33-12-18/h4-7,14-15,17-18,23,25,33H,3,8-13,16,31H2,1-2H3,(H4-,32,34,35,40,42,43,44,45,46)/p+1/b36-24-/t18-,23?,25-/m1/s1.

What are the key properties of 3-[4-[1-(3-aminopropyl)-2-[[(3R)-pyrrolidin-3-yl]methyl]pyrazol-2-ium-4-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]oxypropanoic acid?

3-[4-[1-(3-aminopropyl)-2-[[(3R)-pyrrolidin-3-yl]methyl]pyrazol-2-ium-4-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]oxypropanoic acid has a molecular weight of 750.84 g/mol, XLogP of -0.47, 17 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-(3-aminopropyl)-2-[[(3R)-pyrrolidin-3-yl]methyl]pyrazol-2-ium-4-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]oxypropanoic acid is sourced from PubChem (CID 135384181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).