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

C30H41N3O4 — CID 6694920

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

1-[[4-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea (PubChem CID 6694920) has the molecular formula C30H41N3O4 and a molecular weight of 507.68 g/mol. Its IUPAC name is 1-[[4-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[[4-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea
• PubChem CID: 6694920
• Molecular Formula: C30H41N3O4
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.31
• IUPAC Name: 1-[[4-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea
• SMILES: C=CCN(C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)NCC)cc2)O1)C1CCCC1
• InChI: InChI=1S/C30H41N3O4/c1-3-17-33(26-7-5-6-8-26)20-27-18-28(24-13-11-23(21-34)12-14-24)37-29(36-27)25-15-9-22(10-16-25)19-32-30(35)31-4-2/h3,9-16,26-29,34H,1,4-8,17-21H2,2H3,(H2,31,32,35)/t27-,28+,29+/m0/s1
• InChIKey: NHLQKNVKZOWBPD-ZGIBFIJWSA-N
• XLogP: 4.97
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
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 1-[[4-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea?

The IUPAC name of 1-[[4-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea (CID 6694920) is 1-[[4-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea.

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

The canonical SMILES for 1-[[4-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea is C=CCN(C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)NCC)cc2)O1)C1CCCC1.

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

The InChIKey is NHLQKNVKZOWBPD-ZGIBFIJWSA-N. The full InChI is InChI=1S/C30H41N3O4/c1-3-17-33(26-7-5-6-8-26)20-27-18-28(24-13-11-23(21-34)12-14-24)37-29(36-27)25-15-9-22(10-16-25)19-32-30(35)31-4-2/h3,9-16,26-29,34H,1,4-8,17-21H2,2H3,(H2,31,32,35)/t27-,28+,29+/m0/s1.

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

1-[[4-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea has a molecular weight of 507.68 g/mol, XLogP of 4.97, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[(2S,4S,6R)-4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea is sourced from PubChem (CID 6694920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).