1-[(Z)-[2-[[[(4R,5S)-4-[[4-[[[amino-(azetidin-3-ylmethylamino)methylidene]amino]methyl]triazol-2-yl]methyl]-3-sulfo-1,3-oxazinan-5-yl]amino]methoxy]-1-(2-amino-1,3-thiazol-4-yl)ethylidene]amino]oxycyclopropane-1-carboxylic acid

C23H36N12O8S2 — CID 172956607

About 1-[(Z)-[2-[[[(4R,5S)-4-[[4-[[[amino-(azetidin-3-ylmethylamino)methylidene]amino]methyl]triazol-2-yl]methyl]-3-sulfo-1,3-oxazinan-5-yl]amino]methoxy]-1-(2-amino-1,3-thiazol-4-yl)ethylidene]amino]oxycyclopropane-1-carboxylic acid

1-[(Z)-[2-[[[(4R,5S)-4-[[4-[[[amino-(azetidin-3-ylmethylamino)methylidene]amino]methyl]triazol-2-yl]methyl]-3-sulfo-1,3-oxazinan-5-yl]amino]methoxy]-1-(2-amino-1,3-thiazol-4-yl)ethylidene]amino]oxycyclopropane-1-carboxylic acid (PubChem CID 172956607) has the molecular formula C23H36N12O8S2 and a molecular weight of 672.75 g/mol. Its IUPAC name is 1-[(Z)-[2-[[[(4R,5S)-4-[[4-[[[amino-(azetidin-3-ylmethylamino)methylidene]amino]methyl]triazol-2-yl]methyl]-3-sulfo-1,3-oxazinan-5-yl]amino]methoxy]-1-(2-amino-1,3-thiazol-4-yl)ethylidene]amino]oxycyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(Z)-[2-[[[(4R,5S)-4-[[4-[[[amino-(azetidin-3-ylmethylamino)methylidene]amino]methyl]triazol-2-yl]methyl]-3-sulfo-1,3-oxazinan-5-yl]amino]methoxy]-1-(2-amino-1,3-thiazol-4-yl)ethylidene]amino]oxycyclopropane-1-carboxylic acid
• PubChem CID: 172956607
• Molecular Formula: C23H36N12O8S2
• Molecular Weight: 672.75 g/mol
• Exact Mass: 672.22
• IUPAC Name: 1-[(Z)-[2-[[[(4R,5S)-4-[[4-[[[amino-(azetidin-3-ylmethylamino)methylidene]amino]methyl]triazol-2-yl]methyl]-3-sulfo-1,3-oxazinan-5-yl]amino]methoxy]-1-(2-amino-1,3-thiazol-4-yl)ethylidene]amino]oxycyclopropane-1-carboxylic acid
• SMILES: N/C(=N\Cc1cnn(C[C@@H]2[C@H](NCOC/C(=N\OC3(C(=O)O)CC3)c3csc(N)n3)COCN2S(=O)(=O)O)n1)NCC1CNC1
• InChI: InChI=1S/C23H36N12O8S2/c24-21(27-5-14-3-26-4-14)28-6-15-7-30-35(32-15)8-19-17(10-42-13-34(19)45(38,39)40)29-12-41-9-16(18-11-44-22(25)31-18)33-43-23(1-2-23)20(36)37/h7,11,14,17,19,26,29H,1-6,8-10,12-13H2,(H2,25,31)(H,36,37)(H3,24,27,28)(H,38,39,40)/b33-16+/t17-,19-/m1/s1
• InChIKey: AYBYTDXJRXGFTR-VCKMRATJSA-N
• XLogP: -2.63
• TPSA: 279.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.75
LogP ≤ 5	-2.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[2-[[[(4R,5S)-4-[[4-[[[amino-(azetidin-3-ylmethylamino)methylidene]amino]methyl]triazol-2-yl]methyl]-3-sulfo-1,3-oxazinan-5-yl]amino]methoxy]-1-(2-amino-1,3-thiazol-4-yl)ethylidene]amino]oxycyclopropane-1-carboxylic acid?

The IUPAC name of 1-[(Z)-[2-[[[(4R,5S)-4-[[4-[[[amino-(azetidin-3-ylmethylamino)methylidene]amino]methyl]triazol-2-yl]methyl]-3-sulfo-1,3-oxazinan-5-yl]amino]methoxy]-1-(2-amino-1,3-thiazol-4-yl)ethylidene]amino]oxycyclopropane-1-carboxylic acid (CID 172956607) is 1-[(Z)-[2-[[[(4R,5S)-4-[[4-[[[amino-(azetidin-3-ylmethylamino)methylidene]amino]methyl]triazol-2-yl]methyl]-3-sulfo-1,3-oxazinan-5-yl]amino]methoxy]-1-(2-amino-1,3-thiazol-4-yl)ethylidene]amino]oxycyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[(Z)-[2-[[[(4R,5S)-4-[[4-[[[amino-(azetidin-3-ylmethylamino)methylidene]amino]methyl]triazol-2-yl]methyl]-3-sulfo-1,3-oxazinan-5-yl]amino]methoxy]-1-(2-amino-1,3-thiazol-4-yl)ethylidene]amino]oxycyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[(Z)-[2-[[[(4R,5S)-4-[[4-[[[amino-(azetidin-3-ylmethylamino)methylidene]amino]methyl]triazol-2-yl]methyl]-3-sulfo-1,3-oxazinan-5-yl]amino]methoxy]-1-(2-amino-1,3-thiazol-4-yl)ethylidene]amino]oxycyclopropane-1-carboxylic acid is N/C(=N\Cc1cnn(C[C@@H]2[C@H](NCOC/C(=N\OC3(C(=O)O)CC3)c3csc(N)n3)COCN2S(=O)(=O)O)n1)NCC1CNC1.

What is the InChIKey of 1-[(Z)-[2-[[[(4R,5S)-4-[[4-[[[amino-(azetidin-3-ylmethylamino)methylidene]amino]methyl]triazol-2-yl]methyl]-3-sulfo-1,3-oxazinan-5-yl]amino]methoxy]-1-(2-amino-1,3-thiazol-4-yl)ethylidene]amino]oxycyclopropane-1-carboxylic acid?

The InChIKey is AYBYTDXJRXGFTR-VCKMRATJSA-N. The full InChI is InChI=1S/C23H36N12O8S2/c24-21(27-5-14-3-26-4-14)28-6-15-7-30-35(32-15)8-19-17(10-42-13-34(19)45(38,39)40)29-12-41-9-16(18-11-44-22(25)31-18)33-43-23(1-2-23)20(36)37/h7,11,14,17,19,26,29H,1-6,8-10,12-13H2,(H2,25,31)(H,36,37)(H3,24,27,28)(H,38,39,40)/b33-16+/t17-,19-/m1/s1.

What are the key properties of 1-[(Z)-[2-[[[(4R,5S)-4-[[4-[[[amino-(azetidin-3-ylmethylamino)methylidene]amino]methyl]triazol-2-yl]methyl]-3-sulfo-1,3-oxazinan-5-yl]amino]methoxy]-1-(2-amino-1,3-thiazol-4-yl)ethylidene]amino]oxycyclopropane-1-carboxylic acid?

1-[(Z)-[2-[[[(4R,5S)-4-[[4-[[[amino-(azetidin-3-ylmethylamino)methylidene]amino]methyl]triazol-2-yl]methyl]-3-sulfo-1,3-oxazinan-5-yl]amino]methoxy]-1-(2-amino-1,3-thiazol-4-yl)ethylidene]amino]oxycyclopropane-1-carboxylic acid has a molecular weight of 672.75 g/mol, XLogP of -2.63, 16 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-[2-[[[(4R,5S)-4-[[4-[[[amino-(azetidin-3-ylmethylamino)methylidene]amino]methyl]triazol-2-yl]methyl]-3-sulfo-1,3-oxazinan-5-yl]amino]methoxy]-1-(2-amino-1,3-thiazol-4-yl)ethylidene]amino]oxycyclopropane-1-carboxylic acid is sourced from PubChem (CID 172956607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).