6-acetamido-N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide

C33H47N3O6 — CID 6704307

About 6-acetamido-N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide

6-acetamido-N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide (PubChem CID 6704307) has the molecular formula C33H47N3O6 and a molecular weight of 581.75 g/mol. Its IUPAC name is 6-acetamido-N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide.

Molecular Properties

• Compound Name: 6-acetamido-N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide
• PubChem CID: 6704307
• Molecular Formula: C33H47N3O6
• Molecular Weight: 581.75 g/mol
• Exact Mass: 581.35
• IUPAC Name: 6-acetamido-N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide
• SMILES: COC[C@@H]1CCCN1C[C@H]1O[C@@H](c2ccc(NC(=O)CCCCCNC(C)=O)cc2)OC(c2ccc(CO)cc2)[C@H]1C
• InChI: InChI=1S/C33H47N3O6/c1-23-30(20-36-19-7-8-29(36)22-40-3)41-33(42-32(23)26-12-10-25(21-37)11-13-26)27-14-16-28(17-15-27)35-31(39)9-5-4-6-18-34-24(2)38/h10-17,23,29-30,32-33,37H,4-9,18-22H2,1-3H3,(H,34,38)(H,35,39)/t23-,29-,30+,32?,33+/m0/s1
• InChIKey: WSEYEKHEDAUCHC-JOFSZIGTSA-N
• XLogP: 4.72
• TPSA: 109.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.75
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide?

The IUPAC name of 6-acetamido-N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide (CID 6704307) is 6-acetamido-N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide.

What is the SMILES notation for 6-acetamido-N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide?

The canonical SMILES for 6-acetamido-N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide is COC[C@@H]1CCCN1C[C@H]1O[C@@H](c2ccc(NC(=O)CCCCCNC(C)=O)cc2)OC(c2ccc(CO)cc2)[C@H]1C.

What is the InChIKey of 6-acetamido-N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide?

The InChIKey is WSEYEKHEDAUCHC-JOFSZIGTSA-N. The full InChI is InChI=1S/C33H47N3O6/c1-23-30(20-36-19-7-8-29(36)22-40-3)41-33(42-32(23)26-12-10-25(21-37)11-13-26)27-14-16-28(17-15-27)35-31(39)9-5-4-6-18-34-24(2)38/h10-17,23,29-30,32-33,37H,4-9,18-22H2,1-3H3,(H,34,38)(H,35,39)/t23-,29-,30+,32?,33+/m0/s1.

What are the key properties of 6-acetamido-N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide?

6-acetamido-N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide has a molecular weight of 581.75 g/mol, XLogP of 4.72, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetamido-N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]hexanamide is sourced from PubChem (CID 6704307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).