N-[4-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide

C31H41N3O8 — CID 6673998

About N-[4-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide

N-[4-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide (PubChem CID 6673998) has the molecular formula C31H41N3O8 and a molecular weight of 583.68 g/mol. Its IUPAC name is N-[4-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide.

Molecular Properties

• Compound Name: N-[4-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide
• PubChem CID: 6673998
• Molecular Formula: C31H41N3O8
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.29
• IUPAC Name: N-[4-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide
• SMILES: O=C(CCCCC(=O)Nc1ccc([C@H]2O[C@@H](CN3CCC4(CC3)OCCO4)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C31H41N3O8/c35-21-22-5-7-23(8-6-22)27-19-26(20-34-15-13-31(14-16-34)39-17-18-40-31)41-30(42-27)24-9-11-25(12-10-24)32-28(36)3-1-2-4-29(37)33-38/h5-12,26-27,30,35,38H,1-4,13-21H2,(H,32,36)(H,33,37)/t26-,27+,30+/m1/s1
• InChIKey: LUKYHGBGWUWLFR-WWDWLDGVSA-N
• XLogP: 3.57
• TPSA: 138.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 N-[4-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide?

The IUPAC name of N-[4-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide (CID 6673998) is N-[4-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide.

What is the SMILES notation for N-[4-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide?

The canonical SMILES for N-[4-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide is O=C(CCCCC(=O)Nc1ccc([C@H]2O[C@@H](CN3CCC4(CC3)OCCO4)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO.

What is the InChIKey of N-[4-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide?

The InChIKey is LUKYHGBGWUWLFR-WWDWLDGVSA-N. The full InChI is InChI=1S/C31H41N3O8/c35-21-22-5-7-23(8-6-22)27-19-26(20-34-15-13-31(14-16-34)39-17-18-40-31)41-30(42-27)24-9-11-25(12-10-24)32-28(36)3-1-2-4-29(37)33-38/h5-12,26-27,30,35,38H,1-4,13-21H2,(H,32,36)(H,33,37)/t26-,27+,30+/m1/s1.

What are the key properties of N-[4-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide?

N-[4-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide has a molecular weight of 583.68 g/mol, XLogP of 3.57, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide is sourced from PubChem (CID 6673998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).