1-[(Z)-[2-[[(2R,6S)-2-[4-[(3-aminopropylcarbamoylamino)methyl]triazol-2-yl]-5-oxo-4-sulfo-4-azaspiro[2.3]hexan-6-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid

C21H27N11O9S2 — CID 172951129

About 1-[(Z)-[2-[[(2R,6S)-2-[4-[(3-aminopropylcarbamoylamino)methyl]triazol-2-yl]-5-oxo-4-sulfo-4-azaspiro[2.3]hexan-6-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid

1-[(Z)-[2-[[(2R,6S)-2-[4-[(3-aminopropylcarbamoylamino)methyl]triazol-2-yl]-5-oxo-4-sulfo-4-azaspiro[2.3]hexan-6-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid (PubChem CID 172951129) has the molecular formula C21H27N11O9S2 and a molecular weight of 641.65 g/mol. Its IUPAC name is 1-[(Z)-[2-[[(2R,6S)-2-[4-[(3-aminopropylcarbamoylamino)methyl]triazol-2-yl]-5-oxo-4-sulfo-4-azaspiro[2.3]hexan-6-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(Z)-[2-[[(2R,6S)-2-[4-[(3-aminopropylcarbamoylamino)methyl]triazol-2-yl]-5-oxo-4-sulfo-4-azaspiro[2.3]hexan-6-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid
• PubChem CID: 172951129
• Molecular Formula: C21H27N11O9S2
• Molecular Weight: 641.65 g/mol
• Exact Mass: 641.14
• IUPAC Name: 1-[(Z)-[2-[[(2R,6S)-2-[4-[(3-aminopropylcarbamoylamino)methyl]triazol-2-yl]-5-oxo-4-sulfo-4-azaspiro[2.3]hexan-6-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid
• SMILES: NCCCNC(=O)NCc1cnn([C@@H]2CC23[C@H](NC(=O)/C(=N\OC2(C(=O)O)CC2)c2csc(N)n2)C(=O)N3S(=O)(=O)O)n1
• InChI: InChI=1S/C21H27N11O9S2/c22-4-1-5-24-19(37)25-7-10-8-26-32(29-10)12-6-21(12)14(16(34)31(21)43(38,39)40)28-15(33)13(11-9-42-18(23)27-11)30-41-20(2-3-20)17(35)36/h8-9,12,14H,1-7,22H2,(H2,23,27)(H,28,33)(H,35,36)(H2,24,25,37)(H,38,39,40)/b30-13-/t12-,14-,21?/m1/s1
• InChIKey: RBISGTPZEQBXBD-GHSBTZJCSA-N
• XLogP: -2.68
• TPSA: 299.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	641.65
LogP ≤ 5	-2.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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 1-[(Z)-[2-[[(2R,6S)-2-[4-[(3-aminopropylcarbamoylamino)methyl]triazol-2-yl]-5-oxo-4-sulfo-4-azaspiro[2.3]hexan-6-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

The IUPAC name of 1-[(Z)-[2-[[(2R,6S)-2-[4-[(3-aminopropylcarbamoylamino)methyl]triazol-2-yl]-5-oxo-4-sulfo-4-azaspiro[2.3]hexan-6-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid (CID 172951129) is 1-[(Z)-[2-[[(2R,6S)-2-[4-[(3-aminopropylcarbamoylamino)methyl]triazol-2-yl]-5-oxo-4-sulfo-4-azaspiro[2.3]hexan-6-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[(Z)-[2-[[(2R,6S)-2-[4-[(3-aminopropylcarbamoylamino)methyl]triazol-2-yl]-5-oxo-4-sulfo-4-azaspiro[2.3]hexan-6-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[(Z)-[2-[[(2R,6S)-2-[4-[(3-aminopropylcarbamoylamino)methyl]triazol-2-yl]-5-oxo-4-sulfo-4-azaspiro[2.3]hexan-6-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid is NCCCNC(=O)NCc1cnn([C@@H]2CC23[C@H](NC(=O)/C(=N\OC2(C(=O)O)CC2)c2csc(N)n2)C(=O)N3S(=O)(=O)O)n1.

What is the InChIKey of 1-[(Z)-[2-[[(2R,6S)-2-[4-[(3-aminopropylcarbamoylamino)methyl]triazol-2-yl]-5-oxo-4-sulfo-4-azaspiro[2.3]hexan-6-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

The InChIKey is RBISGTPZEQBXBD-GHSBTZJCSA-N. The full InChI is InChI=1S/C21H27N11O9S2/c22-4-1-5-24-19(37)25-7-10-8-26-32(29-10)12-6-21(12)14(16(34)31(21)43(38,39)40)28-15(33)13(11-9-42-18(23)27-11)30-41-20(2-3-20)17(35)36/h8-9,12,14H,1-7,22H2,(H2,23,27)(H,28,33)(H,35,36)(H2,24,25,37)(H,38,39,40)/b30-13-/t12-,14-,21?/m1/s1.

What are the key properties of 1-[(Z)-[2-[[(2R,6S)-2-[4-[(3-aminopropylcarbamoylamino)methyl]triazol-2-yl]-5-oxo-4-sulfo-4-azaspiro[2.3]hexan-6-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

1-[(Z)-[2-[[(2R,6S)-2-[4-[(3-aminopropylcarbamoylamino)methyl]triazol-2-yl]-5-oxo-4-sulfo-4-azaspiro[2.3]hexan-6-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid has a molecular weight of 641.65 g/mol, XLogP of -2.68, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-[2-[[(2R,6S)-2-[4-[(3-aminopropylcarbamoylamino)methyl]triazol-2-yl]-5-oxo-4-sulfo-4-azaspiro[2.3]hexan-6-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid is sourced from PubChem (CID 172951129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).