1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-4-[[4-[[[(3R)-pyrrolidin-3-yl]amino]methyl]triazol-2-yl]methyl]-1-sulfoazetidin-3-yl]propylidene]amino]oxycyclopropane-1-carboxylic acid

C21H27N9O8S2 — CID 172986011

About 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-4-[[4-[[[(3R)-pyrrolidin-3-yl]amino]methyl]triazol-2-yl]methyl]-1-sulfoazetidin-3-yl]propylidene]amino]oxycyclopropane-1-carboxylic acid

1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-4-[[4-[[[(3R)-pyrrolidin-3-yl]amino]methyl]triazol-2-yl]methyl]-1-sulfoazetidin-3-yl]propylidene]amino]oxycyclopropane-1-carboxylic acid (PubChem CID 172986011) has the molecular formula C21H27N9O8S2 and a molecular weight of 597.64 g/mol. Its IUPAC name is 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-4-[[4-[[[(3R)-pyrrolidin-3-yl]amino]methyl]triazol-2-yl]methyl]-1-sulfoazetidin-3-yl]propylidene]amino]oxycyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-4-[[4-[[[(3R)-pyrrolidin-3-yl]amino]methyl]triazol-2-yl]methyl]-1-sulfoazetidin-3-yl]propylidene]amino]oxycyclopropane-1-carboxylic acid
• PubChem CID: 172986011
• Molecular Formula: C21H27N9O8S2
• Molecular Weight: 597.64 g/mol
• Exact Mass: 597.14
• IUPAC Name: 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-4-[[4-[[[(3R)-pyrrolidin-3-yl]amino]methyl]triazol-2-yl]methyl]-1-sulfoazetidin-3-yl]propylidene]amino]oxycyclopropane-1-carboxylic acid
• SMILES: Nc1nc(/C(=N/OC2(C(=O)O)CC2)C(=O)C[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2Cn2ncc(CN[C@@H]3CCNC3)n2)cs1
• InChI: InChI=1S/C21H27N9O8S2/c22-20-26-14(10-39-20)17(28-38-21(2-3-21)19(33)34)16(31)5-13-15(30(18(13)32)40(35,36)37)9-29-25-8-12(27-29)7-24-11-1-4-23-6-11/h8,10-11,13,15,23-24H,1-7,9H2,(H2,22,26)(H,33,34)(H,35,36,37)/b28-17-/t11-,13+,15-/m1/s1
• InChIKey: USIOCPXEJLFPRF-JQJAEZLSSA-N
• XLogP: -1.60
• TPSA: 244.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.64
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', '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)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-4-[[4-[[[(3R)-pyrrolidin-3-yl]amino]methyl]triazol-2-yl]methyl]-1-sulfoazetidin-3-yl]propylidene]amino]oxycyclopropane-1-carboxylic acid?

The IUPAC name of 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-4-[[4-[[[(3R)-pyrrolidin-3-yl]amino]methyl]triazol-2-yl]methyl]-1-sulfoazetidin-3-yl]propylidene]amino]oxycyclopropane-1-carboxylic acid (CID 172986011) is 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-4-[[4-[[[(3R)-pyrrolidin-3-yl]amino]methyl]triazol-2-yl]methyl]-1-sulfoazetidin-3-yl]propylidene]amino]oxycyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-4-[[4-[[[(3R)-pyrrolidin-3-yl]amino]methyl]triazol-2-yl]methyl]-1-sulfoazetidin-3-yl]propylidene]amino]oxycyclopropane-1-carboxylic acid is Nc1nc(/C(=N/OC2(C(=O)O)CC2)C(=O)C[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2Cn2ncc(CN[C@@H]3CCNC3)n2)cs1.

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

The InChIKey is USIOCPXEJLFPRF-JQJAEZLSSA-N. The full InChI is InChI=1S/C21H27N9O8S2/c22-20-26-14(10-39-20)17(28-38-21(2-3-21)19(33)34)16(31)5-13-15(30(18(13)32)40(35,36)37)9-29-25-8-12(27-29)7-24-11-1-4-23-6-11/h8,10-11,13,15,23-24H,1-7,9H2,(H2,22,26)(H,33,34)(H,35,36,37)/b28-17-/t11-,13+,15-/m1/s1.

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

1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-4-[[4-[[[(3R)-pyrrolidin-3-yl]amino]methyl]triazol-2-yl]methyl]-1-sulfoazetidin-3-yl]propylidene]amino]oxycyclopropane-1-carboxylic acid has a molecular weight of 597.64 g/mol, XLogP of -1.60, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-4-[[4-[[[(3R)-pyrrolidin-3-yl]amino]methyl]triazol-2-yl]methyl]-1-sulfoazetidin-3-yl]propylidene]amino]oxycyclopropane-1-carboxylic acid is sourced from PubChem (CID 172986011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).