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

C37H44N2O5 — CID 6694971

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

prop-2-enyl N-[[3-[3-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate (PubChem CID 6694971) has the molecular formula C37H44N2O5 and a molecular weight of 596.77 g/mol. Its IUPAC name is prop-2-enyl N-[[3-[3-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[[3-[3-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
• PubChem CID: 6694971
• Molecular Formula: C37H44N2O5
• Molecular Weight: 596.77 g/mol
• Exact Mass: 596.33
• IUPAC Name: prop-2-enyl N-[[3-[3-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
• SMILES: C=CCOC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CN(CC=C)C4CCCC4)C[C@H](c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C37H44N2O5/c1-3-19-39(33-13-5-6-14-33)25-34-23-35(29-17-15-27(26-40)16-18-29)44-36(43-34)32-12-8-11-31(22-32)30-10-7-9-28(21-30)24-38-37(41)42-20-4-2/h3-4,7-12,15-18,21-22,33-36,40H,1-2,5-6,13-14,19-20,23-26H2,(H,38,41)/t34-,35+,36+/m0/s1
• InChIKey: OCKDKXVVHFOPIX-LIVOIKKVSA-N
• XLogP: 7.23
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.77
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl N-[[3-[3-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate (CID 6694971) is prop-2-enyl N-[[3-[3-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate.

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

The canonical SMILES for prop-2-enyl N-[[3-[3-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate is C=CCOC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CN(CC=C)C4CCCC4)C[C@H](c4ccc(CO)cc4)O3)c2)c1.

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

The InChIKey is OCKDKXVVHFOPIX-LIVOIKKVSA-N. The full InChI is InChI=1S/C37H44N2O5/c1-3-19-39(33-13-5-6-14-33)25-34-23-35(29-17-15-27(26-40)16-18-29)44-36(43-34)32-12-8-11-31(22-32)30-10-7-9-28(21-30)24-38-37(41)42-20-4-2/h3-4,7-12,15-18,21-22,33-36,40H,1-2,5-6,13-14,19-20,23-26H2,(H,38,41)/t34-,35+,36+/m0/s1.

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

prop-2-enyl N-[[3-[3-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate has a molecular weight of 596.77 g/mol, XLogP of 7.23, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[[3-[3-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 6694971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).