1-[(Z)-[3-[(2S,3S)-2-[[4-[[[amino-(3-aminopropylamino)methylidene]amino]methyl]-5-methyltriazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid

C22H31N11O8S2 — CID 172988270

About 1-[(Z)-[3-[(2S,3S)-2-[[4-[[[amino-(3-aminopropylamino)methylidene]amino]methyl]-5-methyltriazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid

1-[(Z)-[3-[(2S,3S)-2-[[4-[[[amino-(3-aminopropylamino)methylidene]amino]methyl]-5-methyltriazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid (PubChem CID 172988270) has the molecular formula C22H31N11O8S2 and a molecular weight of 641.69 g/mol. Its IUPAC name is 1-[(Z)-[3-[(2S,3S)-2-[[4-[[[amino-(3-aminopropylamino)methylidene]amino]methyl]-5-methyltriazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(Z)-[3-[(2S,3S)-2-[[4-[[[amino-(3-aminopropylamino)methylidene]amino]methyl]-5-methyltriazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid
• PubChem CID: 172988270
• Molecular Formula: C22H31N11O8S2
• Molecular Weight: 641.69 g/mol
• Exact Mass: 641.18
• IUPAC Name: 1-[(Z)-[3-[(2S,3S)-2-[[4-[[[amino-(3-aminopropylamino)methylidene]amino]methyl]-5-methyltriazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid
• SMILES: Cc1nn(C[C@@H]2[C@H](CC(=O)/C(=N\OC3(C(=O)O)CC3)c3csc(N)n3)C(=O)N2S(=O)(=O)O)nc1C/N=C(\N)NCCCN
• InChI: InChI=1S/C22H31N11O8S2/c1-11-13(8-27-20(24)26-6-2-5-23)30-32(29-11)9-15-12(18(35)33(15)43(38,39)40)7-16(34)17(14-10-42-21(25)28-14)31-41-22(3-4-22)19(36)37/h10,12,15H,2-9,23H2,1H3,(H2,25,28)(H,36,37)(H3,24,26,27)(H,38,39,40)/b31-17-/t12-,15+/m0/s1
• InChIKey: DMPGWTHEDMOCNA-DKEKLIKASA-N
• XLogP: -1.99
• TPSA: 296.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	641.69
LogP ≤ 5	-1.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[3-[(2S,3S)-2-[[4-[[[amino-(3-aminopropylamino)methylidene]amino]methyl]-5-methyltriazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid?

The IUPAC name of 1-[(Z)-[3-[(2S,3S)-2-[[4-[[[amino-(3-aminopropylamino)methylidene]amino]methyl]-5-methyltriazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid (CID 172988270) is 1-[(Z)-[3-[(2S,3S)-2-[[4-[[[amino-(3-aminopropylamino)methylidene]amino]methyl]-5-methyltriazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[(Z)-[3-[(2S,3S)-2-[[4-[[[amino-(3-aminopropylamino)methylidene]amino]methyl]-5-methyltriazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[(Z)-[3-[(2S,3S)-2-[[4-[[[amino-(3-aminopropylamino)methylidene]amino]methyl]-5-methyltriazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid is Cc1nn(C[C@@H]2[C@H](CC(=O)/C(=N\OC3(C(=O)O)CC3)c3csc(N)n3)C(=O)N2S(=O)(=O)O)nc1C/N=C(\N)NCCCN.

What is the InChIKey of 1-[(Z)-[3-[(2S,3S)-2-[[4-[[[amino-(3-aminopropylamino)methylidene]amino]methyl]-5-methyltriazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid?

The InChIKey is DMPGWTHEDMOCNA-DKEKLIKASA-N. The full InChI is InChI=1S/C22H31N11O8S2/c1-11-13(8-27-20(24)26-6-2-5-23)30-32(29-11)9-15-12(18(35)33(15)43(38,39)40)7-16(34)17(14-10-42-21(25)28-14)31-41-22(3-4-22)19(36)37/h10,12,15H,2-9,23H2,1H3,(H2,25,28)(H,36,37)(H3,24,26,27)(H,38,39,40)/b31-17-/t12-,15+/m0/s1.

What are the key properties of 1-[(Z)-[3-[(2S,3S)-2-[[4-[[[amino-(3-aminopropylamino)methylidene]amino]methyl]-5-methyltriazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid?

1-[(Z)-[3-[(2S,3S)-2-[[4-[[[amino-(3-aminopropylamino)methylidene]amino]methyl]-5-methyltriazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid has a molecular weight of 641.69 g/mol, XLogP of -1.99, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-[3-[(2S,3S)-2-[[4-[[[amino-(3-aminopropylamino)methylidene]amino]methyl]-5-methyltriazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxycyclopropane-1-carboxylic acid is sourced from PubChem (CID 172988270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).