Cilastatin

C₁₆H₂₆N₂O₅S — CID 6435415

About Cilastatin

Cilastatin (PubChem CID 6435415) has the molecular formula C₁₆H₂₆N₂O₅S and a molecular weight of 358.46 g/mol. Its IUPAC name is (Z)-7-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid.

Molecular Properties

• Compound Name: Cilastatin
• PubChem CID: 6435415
• Molecular Formula: C₁₆H₂₆N₂O₅S
• Molecular Weight: 358.46 g/mol
• Exact Mass: 358.16
• IUPAC Name: (Z)-7-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid
• SMILES: CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O
• InChI: InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1
• InChIKey: DHSUYTOATWAVLW-WFVMDLQDSA-N
• XLogP: 1.43
• TPSA: 129.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.46
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Cilastatin?

The IUPAC name of Cilastatin (CID 6435415) is (Z)-7-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid.

What is the SMILES notation for Cilastatin?

The canonical SMILES for Cilastatin is CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O.

What is the InChIKey of Cilastatin?

The InChIKey is DHSUYTOATWAVLW-WFVMDLQDSA-N. The full InChI is InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1.

What are the key properties of Cilastatin?

Cilastatin has a molecular weight of 358.46 g/mol, XLogP of 1.43, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Cilastatin is sourced from PubChem (CID 6435415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6435415 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 640 — approved-drug record (CC BY-SA 4.0)

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