N-[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide

C29H38N2O4 — CID 6704390

About N-[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide

N-[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 6704390) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is N-[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 6704390
• Molecular Formula: C29H38N2O4
• Molecular Weight: 478.63 g/mol
• Exact Mass: 478.28
• IUPAC Name: N-[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
• SMILES: C=CCN(C[C@H]1O[C@@H](c2ccc(NC(C)=O)cc2)OC(c2ccc(CO)cc2)[C@H]1C)C1CCCC1
• InChI: InChI=1S/C29H38N2O4/c1-4-17-31(26-7-5-6-8-26)18-27-20(2)28(23-11-9-22(19-32)10-12-23)35-29(34-27)24-13-15-25(16-14-24)30-21(3)33/h4,9-16,20,26-29,32H,1,5-8,17-19H2,2-3H3,(H,30,33)/t20-,27+,28?,29+/m0/s1
• InChIKey: CYXHJPQIHQANAT-VDHFQNMMSA-N
• XLogP: 5.36
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.63
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide?

The IUPAC name of N-[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide (CID 6704390) is N-[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide.

What is the SMILES notation for N-[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide?

The canonical SMILES for N-[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide is C=CCN(C[C@H]1O[C@@H](c2ccc(NC(C)=O)cc2)OC(c2ccc(CO)cc2)[C@H]1C)C1CCCC1.

What is the InChIKey of N-[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide?

The InChIKey is CYXHJPQIHQANAT-VDHFQNMMSA-N. The full InChI is InChI=1S/C29H38N2O4/c1-4-17-31(26-7-5-6-8-26)18-27-20(2)28(23-11-9-22(19-32)10-12-23)35-29(34-27)24-13-15-25(16-14-24)30-21(3)33/h4,9-16,20,26-29,32H,1,5-8,17-19H2,2-3H3,(H,30,33)/t20-,27+,28?,29+/m0/s1.

What are the key properties of N-[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide?

N-[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 478.63 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2S,4S,5R,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 6704390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).