2-[[4-[[[amino-(pyrrolidin-3-ylamino)methylidene]amino]methyl]triazol-2-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-4-oxoazetidine-1-sulfonic acid

C17H24N12O6S2 — CID 123663078

About 2-[[4-[[[amino-(pyrrolidin-3-ylamino)methylidene]amino]methyl]triazol-2-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-4-oxoazetidine-1-sulfonic acid

2-[[4-[[[amino-(pyrrolidin-3-ylamino)methylidene]amino]methyl]triazol-2-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-4-oxoazetidine-1-sulfonic acid (PubChem CID 123663078) has the molecular formula C17H24N12O6S2 and a molecular weight of 556.59 g/mol. Its IUPAC name is 2-[[4-[[[amino-(pyrrolidin-3-ylamino)methylidene]amino]methyl]triazol-2-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[[[amino-(pyrrolidin-3-ylamino)methylidene]amino]methyl]triazol-2-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 123663078
• Molecular Formula: C17H24N12O6S2
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.14
• IUPAC Name: 2-[[4-[[[amino-(pyrrolidin-3-ylamino)methylidene]amino]methyl]triazol-2-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
• SMILES: N/C(=N\Cc1cnn(CC2C(NC(=O)C(N=O)c3csc(N)n3)C(=O)N2S(=O)(=O)O)n1)NC1CCNC1
• InChI: InChI=1S/C17H24N12O6S2/c18-16(23-8-1-2-20-3-8)21-4-9-5-22-28(26-9)6-11-13(15(31)29(11)37(33,34)35)25-14(30)12(27-32)10-7-36-17(19)24-10/h5,7-8,11-13,20H,1-4,6H2,(H2,19,24)(H,25,30)(H3,18,21,23)(H,33,34,35)
• InChIKey: AHGWPRJBPILKID-UHFFFAOYSA-N
• XLogP: -2.91
• TPSA: 265.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	-2.91
H-Bond Donors ≤ 5	6
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[amino-(pyrrolidin-3-ylamino)methylidene]amino]methyl]triazol-2-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of 2-[[4-[[[amino-(pyrrolidin-3-ylamino)methylidene]amino]methyl]triazol-2-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-4-oxoazetidine-1-sulfonic acid (CID 123663078) is 2-[[4-[[[amino-(pyrrolidin-3-ylamino)methylidene]amino]methyl]triazol-2-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for 2-[[4-[[[amino-(pyrrolidin-3-ylamino)methylidene]amino]methyl]triazol-2-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for 2-[[4-[[[amino-(pyrrolidin-3-ylamino)methylidene]amino]methyl]triazol-2-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-4-oxoazetidine-1-sulfonic acid is N/C(=N\Cc1cnn(CC2C(NC(=O)C(N=O)c3csc(N)n3)C(=O)N2S(=O)(=O)O)n1)NC1CCNC1.

What is the InChIKey of 2-[[4-[[[amino-(pyrrolidin-3-ylamino)methylidene]amino]methyl]triazol-2-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

The InChIKey is AHGWPRJBPILKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N12O6S2/c18-16(23-8-1-2-20-3-8)21-4-9-5-22-28(26-9)6-11-13(15(31)29(11)37(33,34)35)25-14(30)12(27-32)10-7-36-17(19)24-10/h5,7-8,11-13,20H,1-4,6H2,(H2,19,24)(H,25,30)(H3,18,21,23)(H,33,34,35).

What are the key properties of 2-[[4-[[[amino-(pyrrolidin-3-ylamino)methylidene]amino]methyl]triazol-2-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

2-[[4-[[[amino-(pyrrolidin-3-ylamino)methylidene]amino]methyl]triazol-2-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-4-oxoazetidine-1-sulfonic acid has a molecular weight of 556.59 g/mol, XLogP of -2.91, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[[amino-(pyrrolidin-3-ylamino)methylidene]amino]methyl]triazol-2-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 123663078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).