6-[[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]methylamino]-6-oxohexanoic acid

C32H42N2O8 — CID 6674009

About 6-[[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]methylamino]-6-oxohexanoic acid

6-[[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]methylamino]-6-oxohexanoic acid (PubChem CID 6674009) has the molecular formula C32H42N2O8 and a molecular weight of 582.69 g/mol. Its IUPAC name is 6-[[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]methylamino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[[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]methylamino]-6-oxohexanoic acid
• PubChem CID: 6674009
• Molecular Formula: C32H42N2O8
• Molecular Weight: 582.69 g/mol
• Exact Mass: 582.29
• IUPAC Name: 6-[[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]methylamino]-6-oxohexanoic acid
• SMILES: O=C(O)CCCCC(=O)NCc1ccc([C@H]2O[C@@H](CN3CCC4(CC3)OCCO4)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C32H42N2O8/c35-22-24-7-9-25(10-8-24)28-19-27(21-34-15-13-32(14-16-34)39-17-18-40-32)41-31(42-28)26-11-5-23(6-12-26)20-33-29(36)3-1-2-4-30(37)38/h5-12,27-28,31,35H,1-4,13-22H2,(H,33,36)(H,37,38)/t27-,28+,31+/m1/s1
• InChIKey: ZLUVONWPOIBILX-XHWIWGEHSA-N
• XLogP: 3.82
• TPSA: 126.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.69
LogP ≤ 5	3.82
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-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-6-oxohexanoic acid?

The IUPAC name of 6-[[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]methylamino]-6-oxohexanoic acid (CID 6674009) is 6-[[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]methylamino]-6-oxohexanoic acid.

What is the SMILES notation for 6-[[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]methylamino]-6-oxohexanoic acid?

The canonical SMILES for 6-[[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]methylamino]-6-oxohexanoic acid is O=C(O)CCCCC(=O)NCc1ccc([C@H]2O[C@@H](CN3CCC4(CC3)OCCO4)C[C@@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 6-[[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]methylamino]-6-oxohexanoic acid?

The InChIKey is ZLUVONWPOIBILX-XHWIWGEHSA-N. The full InChI is InChI=1S/C32H42N2O8/c35-22-24-7-9-25(10-8-24)28-19-27(21-34-15-13-32(14-16-34)39-17-18-40-32)41-31(42-28)26-11-5-23(6-12-26)20-33-29(36)3-1-2-4-30(37)38/h5-12,27-28,31,35H,1-4,13-22H2,(H,33,36)(H,37,38)/t27-,28+,31+/m1/s1.

What are the key properties of 6-[[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]methylamino]-6-oxohexanoic acid?

6-[[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]methylamino]-6-oxohexanoic acid has a molecular weight of 582.69 g/mol, XLogP of 3.82, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[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]methylamino]-6-oxohexanoic acid is sourced from PubChem (CID 6674009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).