(2S)-3-[4-[5-[(2-aminoethylamino)methyl]-1-(3-aminopropyl)pyrazol-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid

C29H39N9O10S2 — CID 172955832

About (2S)-3-[4-[5-[(2-aminoethylamino)methyl]-1-(3-aminopropyl)pyrazol-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid

(2S)-3-[4-[5-[(2-aminoethylamino)methyl]-1-(3-aminopropyl)pyrazol-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid (PubChem CID 172955832) has the molecular formula C29H39N9O10S2 and a molecular weight of 737.82 g/mol. Its IUPAC name is (2S)-3-[4-[5-[(2-aminoethylamino)methyl]-1-(3-aminopropyl)pyrazol-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[5-[(2-aminoethylamino)methyl]-1-(3-aminopropyl)pyrazol-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid
• PubChem CID: 172955832
• Molecular Formula: C29H39N9O10S2
• Molecular Weight: 737.82 g/mol
• Exact Mass: 737.23
• IUPAC Name: (2S)-3-[4-[5-[(2-aminoethylamino)methyl]-1-(3-aminopropyl)pyrazol-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid
• SMILES: CC1(C)[C@H](CC(=O)/C(=N\O[C@@H](COc2ccc(-c3cc(CNCCN)n(CCCN)n3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C29H39N9O10S2/c1-29(2)20(26(40)38(29)48-50(43,44)45)13-23(39)25(22-16-49-28(32)34-22)36-47-24(27(41)42)15-46-19-6-4-17(5-7-19)21-12-18(14-33-10-9-31)37(35-21)11-3-8-30/h4-7,12,16,20,24,33H,3,8-11,13-15,30-31H2,1-2H3,(H2,32,34)(H,41,42)(H,43,44,45)/b36-25-/t20-,24+/m1/s1
• InChIKey: UBMQKXFSEWJCCN-OWGTVPNWSA-N
• XLogP: 0.17
• TPSA: 289.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.82
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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-[5-[(2-aminoethylamino)methyl]-1-(3-aminopropyl)pyrazol-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid?

The IUPAC name of (2S)-3-[4-[5-[(2-aminoethylamino)methyl]-1-(3-aminopropyl)pyrazol-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid (CID 172955832) is (2S)-3-[4-[5-[(2-aminoethylamino)methyl]-1-(3-aminopropyl)pyrazol-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid.

What is the SMILES notation for (2S)-3-[4-[5-[(2-aminoethylamino)methyl]-1-(3-aminopropyl)pyrazol-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid?

The canonical SMILES for (2S)-3-[4-[5-[(2-aminoethylamino)methyl]-1-(3-aminopropyl)pyrazol-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid is CC1(C)[C@H](CC(=O)/C(=N\O[C@@H](COc2ccc(-c3cc(CNCCN)n(CCCN)n3)cc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.

What is the InChIKey of (2S)-3-[4-[5-[(2-aminoethylamino)methyl]-1-(3-aminopropyl)pyrazol-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid?

The InChIKey is UBMQKXFSEWJCCN-OWGTVPNWSA-N. The full InChI is InChI=1S/C29H39N9O10S2/c1-29(2)20(26(40)38(29)48-50(43,44)45)13-23(39)25(22-16-49-28(32)34-22)36-47-24(27(41)42)15-46-19-6-4-17(5-7-19)21-12-18(14-33-10-9-31)37(35-21)11-3-8-30/h4-7,12,16,20,24,33H,3,8-11,13-15,30-31H2,1-2H3,(H2,32,34)(H,41,42)(H,43,44,45)/b36-25-/t20-,24+/m1/s1.

What are the key properties of (2S)-3-[4-[5-[(2-aminoethylamino)methyl]-1-(3-aminopropyl)pyrazol-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid?

(2S)-3-[4-[5-[(2-aminoethylamino)methyl]-1-(3-aminopropyl)pyrazol-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid has a molecular weight of 737.82 g/mol, XLogP of 0.17, 20 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[5-[(2-aminoethylamino)methyl]-1-(3-aminopropyl)pyrazol-3-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid is sourced from PubChem (CID 172955832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).