(6S)-5-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(furan-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide

C21H29N3O5 — CID 157200656

About (6S)-5-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(furan-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide

(6S)-5-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(furan-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 157200656) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is (6S)-5-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(furan-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-5-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(furan-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide
• PubChem CID: 157200656
• Molecular Formula: C21H29N3O5
• Molecular Weight: 403.48 g/mol
• Exact Mass: 403.21
• IUPAC Name: (6S)-5-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(furan-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide
• SMILES: O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1ccco1
• InChI: InChI=1S/C21H29N3O5/c25-14-23(28)12-16(10-15-4-1-2-5-15)20(27)24-13-21(7-8-21)11-17(24)19(26)22-18-6-3-9-29-18/h3,6,9,14-17,28H,1-2,4-5,7-8,10-13H2,(H,22,26)/t16-,17+/m1/s1
• InChIKey: GEXAHYFWQCHFHQ-SJORKVTESA-N
• XLogP: 2.64
• TPSA: 103.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.48
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-5-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(furan-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide?

The IUPAC name of (6S)-5-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(furan-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide (CID 157200656) is (6S)-5-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(furan-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide.

What is the SMILES notation for (6S)-5-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(furan-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide?

The canonical SMILES for (6S)-5-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(furan-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide is O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1ccco1.

What is the InChIKey of (6S)-5-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(furan-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide?

The InChIKey is GEXAHYFWQCHFHQ-SJORKVTESA-N. The full InChI is InChI=1S/C21H29N3O5/c25-14-23(28)12-16(10-15-4-1-2-5-15)20(27)24-13-21(7-8-21)11-17(24)19(26)22-18-6-3-9-29-18/h3,6,9,14-17,28H,1-2,4-5,7-8,10-13H2,(H,22,26)/t16-,17+/m1/s1.

What are the key properties of (6S)-5-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(furan-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide?

(6S)-5-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(furan-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 403.48 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-5-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(furan-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 157200656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).