(2S)-3-[[6-[[1-(3-aminopropyl)imidazol-2-yl]amino]-3-pyridinyl]oxy]-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

C24H30N10O10S2 — CID 129250610

About (2S)-3-[[6-[[1-(3-aminopropyl)imidazol-2-yl]amino]-3-pyridinyl]oxy]-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

(2S)-3-[[6-[[1-(3-aminopropyl)imidazol-2-yl]amino]-3-pyridinyl]oxy]-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 129250610) has the molecular formula C24H30N10O10S2 and a molecular weight of 682.70 g/mol. Its IUPAC name is (2S)-3-[[6-[[1-(3-aminopropyl)imidazol-2-yl]amino]-3-pyridinyl]oxy]-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: (2S)-3-[[6-[[1-(3-aminopropyl)imidazol-2-yl]amino]-3-pyridinyl]oxy]-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: 129250610
• Molecular Formula: C24H30N10O10S2
• Molecular Weight: 682.70 g/mol
• Exact Mass: 682.16
• IUPAC Name: (2S)-3-[[6-[[1-(3-aminopropyl)imidazol-2-yl]amino]-3-pyridinyl]oxy]-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\O[C@@H](COc2ccc(Nc3nccn3CCCN)nc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
• InChI: InChI=1S/C24H30N10O10S2/c1-24(2)18(20(36)34(24)44-46(39,40)41)31-19(35)17(14-12-45-22(26)29-14)32-43-15(21(37)38)11-42-13-4-5-16(28-10-13)30-23-27-7-9-33(23)8-3-6-25/h4-5,7,9-10,12,15,18H,3,6,8,11,25H2,1-2H3,(H2,26,29)(H,31,35)(H,37,38)(H,27,28,30)(H,39,40,41)/b32-17-/t15-,18+/m0/s1
• InChIKey: RNKJHNYUGAHMMQ-UANVCIGDSA-N
• XLogP: -0.50
• TPSA: 288.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.70
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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-[[6-[[1-(3-aminopropyl)imidazol-2-yl]amino]-3-pyridinyl]oxy]-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 (2S)-3-[[6-[[1-(3-aminopropyl)imidazol-2-yl]amino]-3-pyridinyl]oxy]-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 129250610) is (2S)-3-[[6-[[1-(3-aminopropyl)imidazol-2-yl]amino]-3-pyridinyl]oxy]-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 (2S)-3-[[6-[[1-(3-aminopropyl)imidazol-2-yl]amino]-3-pyridinyl]oxy]-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 (2S)-3-[[6-[[1-(3-aminopropyl)imidazol-2-yl]amino]-3-pyridinyl]oxy]-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\O[C@@H](COc2ccc(Nc3nccn3CCCN)nc2)C(=O)O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.

What is the InChIKey of (2S)-3-[[6-[[1-(3-aminopropyl)imidazol-2-yl]amino]-3-pyridinyl]oxy]-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 RNKJHNYUGAHMMQ-UANVCIGDSA-N. The full InChI is InChI=1S/C24H30N10O10S2/c1-24(2)18(20(36)34(24)44-46(39,40)41)31-19(35)17(14-12-45-22(26)29-14)32-43-15(21(37)38)11-42-13-4-5-16(28-10-13)30-23-27-7-9-33(23)8-3-6-25/h4-5,7,9-10,12,15,18H,3,6,8,11,25H2,1-2H3,(H2,26,29)(H,31,35)(H,37,38)(H,27,28,30)(H,39,40,41)/b32-17-/t15-,18+/m0/s1.

What are the key properties of (2S)-3-[[6-[[1-(3-aminopropyl)imidazol-2-yl]amino]-3-pyridinyl]oxy]-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?

(2S)-3-[[6-[[1-(3-aminopropyl)imidazol-2-yl]amino]-3-pyridinyl]oxy]-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 682.70 g/mol, XLogP of -0.50, 16 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[6-[[1-(3-aminopropyl)imidazol-2-yl]amino]-3-pyridinyl]oxy]-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 129250610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).