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

C21H28N10O9S2 — CID 139372942

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

1-[(Z)-[2-[[(2S,3S)-2-[[4-[(4-aminobutanoylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]methylamino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid (PubChem CID 139372942) has the molecular formula C21H28N10O9S2 and a molecular weight of 628.65 g/mol. Its IUPAC name is 1-[(Z)-[2-[[(2S,3S)-2-[[4-[(4-aminobutanoylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]methylamino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(Z)-[2-[[(2S,3S)-2-[[4-[(4-aminobutanoylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]methylamino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid
• PubChem CID: 139372942
• Molecular Formula: C21H28N10O9S2
• Molecular Weight: 628.65 g/mol
• Exact Mass: 628.15
• IUPAC Name: 1-[(Z)-[2-[[(2S,3S)-2-[[4-[(4-aminobutanoylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]methylamino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid
• SMILES: NCCCC(=O)NCc1cnn(C[C@@H]2[C@H](CNC(=O)/C(=N\OC3(C(=O)O)CC3)c3csc(N)n3)C(=O)N2S(=O)(=O)O)n1
• InChI: InChI=1S/C21H28N10O9S2/c22-5-1-2-15(32)24-6-11-7-26-30(28-11)9-14-12(18(34)31(14)42(37,38)39)8-25-17(33)16(13-10-41-20(23)27-13)29-40-21(3-4-21)19(35)36/h7,10,12,14H,1-6,8-9,22H2,(H2,23,27)(H,24,32)(H,25,33)(H,35,36)(H,37,38,39)/b29-16-/t12-,14+/m0/s1
• InChIKey: YLHWIKQLMSDICL-YBVWBIHMSA-N
• XLogP: -2.54
• TPSA: 287.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.65
LogP ≤ 5	-2.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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-[[(2S,3S)-2-[[4-[(4-aminobutanoylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]methylamino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

The IUPAC name of 1-[(Z)-[2-[[(2S,3S)-2-[[4-[(4-aminobutanoylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]methylamino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid (CID 139372942) is 1-[(Z)-[2-[[(2S,3S)-2-[[4-[(4-aminobutanoylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]methylamino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[(Z)-[2-[[(2S,3S)-2-[[4-[(4-aminobutanoylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]methylamino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[(Z)-[2-[[(2S,3S)-2-[[4-[(4-aminobutanoylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]methylamino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid is NCCCC(=O)NCc1cnn(C[C@@H]2[C@H](CNC(=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-[[(2S,3S)-2-[[4-[(4-aminobutanoylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]methylamino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid?

The InChIKey is YLHWIKQLMSDICL-YBVWBIHMSA-N. The full InChI is InChI=1S/C21H28N10O9S2/c22-5-1-2-15(32)24-6-11-7-26-30(28-11)9-14-12(18(34)31(14)42(37,38)39)8-25-17(33)16(13-10-41-20(23)27-13)29-40-21(3-4-21)19(35)36/h7,10,12,14H,1-6,8-9,22H2,(H2,23,27)(H,24,32)(H,25,33)(H,35,36)(H,37,38,39)/b29-16-/t12-,14+/m0/s1.

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

1-[(Z)-[2-[[(2S,3S)-2-[[4-[(4-aminobutanoylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]methylamino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid has a molecular weight of 628.65 g/mol, XLogP of -2.54, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-[2-[[(2S,3S)-2-[[4-[(4-aminobutanoylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]methylamino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid is sourced from PubChem (CID 139372942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).