6-acetamido-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]hexanamide

C33H45N3O7 — CID 6707773

About 6-acetamido-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]hexanamide

6-acetamido-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]hexanamide (PubChem CID 6707773) has the molecular formula C33H45N3O7 and a molecular weight of 595.74 g/mol. Its IUPAC name is 6-acetamido-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]hexanamide.

Molecular Properties

• Compound Name: 6-acetamido-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]hexanamide
• PubChem CID: 6707773
• Molecular Formula: C33H45N3O7
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.33
• IUPAC Name: 6-acetamido-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]hexanamide
• SMILES: CC(=O)NCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CN3CCC4(CC3)OCCO4)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C33H45N3O7/c1-24(38)34-16-4-2-3-5-31(39)35-28-12-10-27(11-13-28)32-42-29(21-30(43-32)26-8-6-25(23-37)7-9-26)22-36-17-14-33(15-18-36)40-19-20-41-33/h6-13,29-30,32,37H,2-5,14-23H2,1H3,(H,34,38)(H,35,39)/t29-,30+,32+/m1/s1
• InChIKey: RWMLOPDZLBBGQQ-JNGVYSEMSA-N
• XLogP: 4.20
• TPSA: 118.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	4.20
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-acetamido-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]hexanamide?

The IUPAC name of 6-acetamido-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]hexanamide (CID 6707773) is 6-acetamido-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]hexanamide.

What is the SMILES notation for 6-acetamido-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]hexanamide?

The canonical SMILES for 6-acetamido-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]hexanamide is CC(=O)NCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CN3CCC4(CC3)OCCO4)C[C@@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 6-acetamido-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]hexanamide?

The InChIKey is RWMLOPDZLBBGQQ-JNGVYSEMSA-N. The full InChI is InChI=1S/C33H45N3O7/c1-24(38)34-16-4-2-3-5-31(39)35-28-12-10-27(11-13-28)32-42-29(21-30(43-32)26-8-6-25(23-37)7-9-26)22-36-17-14-33(15-18-36)40-19-20-41-33/h6-13,29-30,32,37H,2-5,14-23H2,1H3,(H,34,38)(H,35,39)/t29-,30+,32+/m1/s1.

What are the key properties of 6-acetamido-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]hexanamide?

6-acetamido-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]hexanamide has a molecular weight of 595.74 g/mol, XLogP of 4.20, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetamido-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]hexanamide is sourced from PubChem (CID 6707773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).