1-[(Z)-[2-[[2-[[4-[(3-aminopropylcarbamoylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid

C20H27N11O9S2 — CID 139321671

About 1-[(Z)-[2-[[2-[[4-[(3-aminopropylcarbamoylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid

1-[(Z)-[2-[[2-[[4-[(3-aminopropylcarbamoylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid (PubChem CID 139321671) has the molecular formula C20H27N11O9S2 and a molecular weight of 629.64 g/mol. Its IUPAC name is 1-[(Z)-[2-[[2-[[4-[(3-aminopropylcarbamoylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(Z)-[2-[[2-[[4-[(3-aminopropylcarbamoylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid
• PubChem CID: 139321671
• Molecular Formula: C20H27N11O9S2
• Molecular Weight: 629.64 g/mol
• Exact Mass: 629.14
• IUPAC Name: 1-[(Z)-[2-[[2-[[4-[(3-aminopropylcarbamoylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid
• SMILES: NCCCNC(=O)NCc1cnn(CC2C(NC(=O)/C(=N\OC3(C(=O)O)CC3)c3csc(N)n3)C(=O)N2S(=O)(=O)O)n1
• InChI: InChI=1S/C20H27N11O9S2/c21-4-1-5-23-19(36)24-6-10-7-25-30(28-10)8-12-14(16(33)31(12)42(37,38)39)27-15(32)13(11-9-41-18(22)26-11)29-40-20(2-3-20)17(34)35/h7,9,12,14H,1-6,8,21H2,(H2,22,26)(H,27,32)(H,34,35)(H2,23,24,36)(H,37,38,39)/b29-13-
• InChIKey: RURBIZCWVDBGRF-DBFSUHOCSA-N
• XLogP: -3.00
• TPSA: 299.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	629.64
LogP ≤ 5	-3.00
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-[[2-[[4-[(3-aminopropylcarbamoylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

The IUPAC name of 1-[(Z)-[2-[[2-[[4-[(3-aminopropylcarbamoylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid (CID 139321671) is 1-[(Z)-[2-[[2-[[4-[(3-aminopropylcarbamoylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-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-[[2-[[4-[(3-aminopropylcarbamoylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[(Z)-[2-[[2-[[4-[(3-aminopropylcarbamoylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid is NCCCNC(=O)NCc1cnn(CC2C(NC(=O)/C(=N\OC3(C(=O)O)CC3)c3csc(N)n3)C(=O)N2S(=O)(=O)O)n1.

What is the InChIKey of 1-[(Z)-[2-[[2-[[4-[(3-aminopropylcarbamoylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

The InChIKey is RURBIZCWVDBGRF-DBFSUHOCSA-N. The full InChI is InChI=1S/C20H27N11O9S2/c21-4-1-5-23-19(36)24-6-10-7-25-30(28-10)8-12-14(16(33)31(12)42(37,38)39)27-15(32)13(11-9-41-18(22)26-11)29-40-20(2-3-20)17(34)35/h7,9,12,14H,1-6,8,21H2,(H2,22,26)(H,27,32)(H,34,35)(H2,23,24,36)(H,37,38,39)/b29-13-.

What are the key properties of 1-[(Z)-[2-[[2-[[4-[(3-aminopropylcarbamoylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

1-[(Z)-[2-[[2-[[4-[(3-aminopropylcarbamoylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid has a molecular weight of 629.64 g/mol, XLogP of -3.00, 14 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-[2-[[2-[[4-[(3-aminopropylcarbamoylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid is sourced from PubChem (CID 139321671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).