Exanta

C₂₄H₃₅N₅O₅ — CID 656635

About Exanta

Exanta (PubChem CID 656635) has the molecular formula C₂₄H₃₅N₅O₅ and a molecular weight of 473.57 g/mol. Its IUPAC name is ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-(N'-hydroxycarbamimidoyl)phenyl]methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate.

Molecular Properties

• Compound Name: Exanta
• PubChem CID: 656635
• Molecular Formula: C₂₄H₃₅N₅O₅
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.26
• IUPAC Name: ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-(N'-hydroxycarbamimidoyl)phenyl]methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate
• SMILES: CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(C(N)=NO)cc1)C1CCCCC1
• InChI: InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/s1
• InChIKey: ZXIBCJHYVWYIKI-PZJWPPBQSA-N
• XLogP: 1.10
• TPSA: 146.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Exanta?

The IUPAC name of Exanta (CID 656635) is ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-(N'-hydroxycarbamimidoyl)phenyl]methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate.

What is the SMILES notation for Exanta?

The canonical SMILES for Exanta is CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(C(N)=NO)cc1)C1CCCCC1.

What is the InChIKey of Exanta?

The InChIKey is ZXIBCJHYVWYIKI-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/s1.

What are the key properties of Exanta?

Exanta has a molecular weight of 473.57 g/mol, XLogP of 1.10, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Exanta is sourced from PubChem (CID 656635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 656635 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2852 — approved-drug record (CC BY-SA 4.0)

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