6-[4-[(2S,4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid

C31H40N2O8 — CID 6677597

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

6-[4-[(2S,4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid (PubChem CID 6677597) has the molecular formula C31H40N2O8 and a molecular weight of 568.67 g/mol. Its IUPAC name is 6-[4-[(2S,4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[4-[(2S,4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid
• PubChem CID: 6677597
• Molecular Formula: C31H40N2O8
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.28
• IUPAC Name: 6-[4-[(2S,4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid
• SMILES: O=C(O)CCCCC(=O)Nc1ccc([C@@H]2O[C@H](CN3CCC4(CC3)OCCO4)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C31H40N2O8/c34-21-22-5-7-23(8-6-22)27-19-26(20-33-15-13-31(14-16-33)38-17-18-39-31)40-30(41-27)24-9-11-25(12-10-24)32-28(35)3-1-2-4-29(36)37/h5-12,26-27,30,34H,1-4,13-21H2,(H,32,35)(H,36,37)/t26-,27+,30+/m0/s1
• InChIKey: NJVKJNNSQNBEBB-PVTPYKNESA-N
• XLogP: 4.15
• TPSA: 126.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2S,4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid?

The IUPAC name of 6-[4-[(2S,4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid (CID 6677597) is 6-[4-[(2S,4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid.

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

The canonical SMILES for 6-[4-[(2S,4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid is O=C(O)CCCCC(=O)Nc1ccc([C@@H]2O[C@H](CN3CCC4(CC3)OCCO4)C[C@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is NJVKJNNSQNBEBB-PVTPYKNESA-N. The full InChI is InChI=1S/C31H40N2O8/c34-21-22-5-7-23(8-6-22)27-19-26(20-33-15-13-31(14-16-33)38-17-18-39-31)40-30(41-27)24-9-11-25(12-10-24)32-28(35)3-1-2-4-29(36)37/h5-12,26-27,30,34H,1-4,13-21H2,(H,32,35)(H,36,37)/t26-,27+,30+/m0/s1.

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

6-[4-[(2S,4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid has a molecular weight of 568.67 g/mol, XLogP of 4.15, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(2S,4S,6R)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid is sourced from PubChem (CID 6677597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).