2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3R,4S)-3-[[4-[(diaminomethylideneamino)methyl]-1,5-dihydrotriazol-2-yl]methyl]-2-sulfo-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C18H27N11O8S2 — CID 172974325

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3R,4S)-3-[[4-[(diaminomethylideneamino)methyl]-1,5-dihydrotriazol-2-yl]methyl]-2-sulfo-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3R,4S)-3-[[4-[(diaminomethylideneamino)methyl]-1,5-dihydrotriazol-2-yl]methyl]-2-sulfo-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 172974325) has the molecular formula C18H27N11O8S2 and a molecular weight of 589.62 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3R,4S)-3-[[4-[(diaminomethylideneamino)methyl]-1,5-dihydrotriazol-2-yl]methyl]-2-sulfo-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3R,4S)-3-[[4-[(diaminomethylideneamino)methyl]-1,5-dihydrotriazol-2-yl]methyl]-2-sulfo-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 172974325
• Molecular Formula: C18H27N11O8S2
• Molecular Weight: 589.62 g/mol
• Exact Mass: 589.15
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3R,4S)-3-[[4-[(diaminomethylideneamino)methyl]-1,5-dihydrotriazol-2-yl]methyl]-2-sulfo-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CC(C)(O/N=C(\C(=O)N[C@@H]1C2OC2N(S(=O)(=O)O)[C@@H]1CN1N=C(CN=C(N)N)CN1)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C18H27N11O8S2/c1-18(2,15(31)32)37-27-10(8-6-38-17(21)24-8)13(30)25-11-9(29(39(33,34)35)14-12(11)36-14)5-28-23-4-7(26-28)3-22-16(19)20/h6,9,11-12,14,23H,3-5H2,1-2H3,(H2,21,24)(H,25,30)(H,31,32)(H4,19,20,22)(H,33,34,35)/b27-10-/t9-,11+,12?,14?/m1/s1
• InChIKey: NYYDYXHQOUQJMY-VKFPJGSASA-N
• XLogP: -3.54
• TPSA: 289.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	589.62
LogP ≤ 5	-3.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3R,4S)-3-[[4-[(diaminomethylideneamino)methyl]-1,5-dihydrotriazol-2-yl]methyl]-2-sulfo-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3R,4S)-3-[[4-[(diaminomethylideneamino)methyl]-1,5-dihydrotriazol-2-yl]methyl]-2-sulfo-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 172974325) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3R,4S)-3-[[4-[(diaminomethylideneamino)methyl]-1,5-dihydrotriazol-2-yl]methyl]-2-sulfo-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3R,4S)-3-[[4-[(diaminomethylideneamino)methyl]-1,5-dihydrotriazol-2-yl]methyl]-2-sulfo-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3R,4S)-3-[[4-[(diaminomethylideneamino)methyl]-1,5-dihydrotriazol-2-yl]methyl]-2-sulfo-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is CC(C)(O/N=C(\C(=O)N[C@@H]1C2OC2N(S(=O)(=O)O)[C@@H]1CN1N=C(CN=C(N)N)CN1)c1csc(N)n1)C(=O)O.

What is the InChIKey of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3R,4S)-3-[[4-[(diaminomethylideneamino)methyl]-1,5-dihydrotriazol-2-yl]methyl]-2-sulfo-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is NYYDYXHQOUQJMY-VKFPJGSASA-N. The full InChI is InChI=1S/C18H27N11O8S2/c1-18(2,15(31)32)37-27-10(8-6-38-17(21)24-8)13(30)25-11-9(29(39(33,34)35)14-12(11)36-14)5-28-23-4-7(26-28)3-22-16(19)20/h6,9,11-12,14,23H,3-5H2,1-2H3,(H2,21,24)(H,25,30)(H,31,32)(H4,19,20,22)(H,33,34,35)/b27-10-/t9-,11+,12?,14?/m1/s1.

What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3R,4S)-3-[[4-[(diaminomethylideneamino)methyl]-1,5-dihydrotriazol-2-yl]methyl]-2-sulfo-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3R,4S)-3-[[4-[(diaminomethylideneamino)methyl]-1,5-dihydrotriazol-2-yl]methyl]-2-sulfo-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 589.62 g/mol, XLogP of -3.54, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3R,4S)-3-[[4-[(diaminomethylideneamino)methyl]-1,5-dihydrotriazol-2-yl]methyl]-2-sulfo-6-oxa-2-azabicyclo[3.1.0]hexan-4-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 172974325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).