2-[5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-N-(2-oxoazepan-3-yl)acetamide

C20H34N2O6 — CID 139260450

IUPAC2-[5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-N-(2-oxoazepan-3-yl)acetamide
SMILESCOC(C(=O)NC1CCCCNC1=O)C1OC(C)(C)OC1[C@H](O)/C=C/C(C)C
InChIInChI=1S/C20H34N2O6/c1-12(2)9-10-14(23)15-16(28-20(3,4)27-15)17(26-5)19(25)22-13-8-6-7-11-21-18(13)24/h9-10,12-17,23H,6-8,11H2,1-5H3,(H,21,24)(H,22,25)/b10-9+/t13?,14-,15?,16?,17?/m1/s1
InChIKeyJWMFPZXXSYUXSP-XHNYWKHKSA-N
MW398.50 g/mol
LogP0.88
Rot. Bonds7

About 2-[5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-N-(2-oxoazepan-3-yl)acetamide

2-[5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-N-(2-oxoazepan-3-yl)acetamide (PubChem CID 139260450) has the molecular formula C20H34N2O6 and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-[5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-N-(2-oxoazepan-3-yl)acetamide.

Molecular Properties

Compound Name2-[5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-N-(2-oxoazepan-3-yl)acetamide
PubChem CID139260450
Molecular FormulaC20H34N2O6
Molecular Weight398.50 g/mol
Exact Mass398.24
IUPAC Name2-[5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-N-(2-oxoazepan-3-yl)acetamide
SMILESCOC(C(=O)NC1CCCCNC1=O)C1OC(C)(C)OC1[C@H](O)/C=C/C(C)C
InChIInChI=1S/C20H34N2O6/c1-12(2)9-10-14(23)15-16(28-20(3,4)27-15)17(26-5)19(25)22-13-8-6-7-11-21-18(13)24/h9-10,12-17,23H,6-8,11H2,1-5H3,(H,21,24)(H,22,25)/b10-9+/t13?,14-,15?,16?,17?/m1/s1
InChIKeyJWMFPZXXSYUXSP-XHNYWKHKSA-N
XLogP0.88
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-N-(2-oxoazepan-3-yl)acetamide?
The IUPAC name of 2-[5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-N-(2-oxoazepan-3-yl)acetamide (CID 139260450) is 2-[5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-N-(2-oxoazepan-3-yl)acetamide.
What is the SMILES notation for 2-[5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-N-(2-oxoazepan-3-yl)acetamide?
The canonical SMILES for 2-[5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-N-(2-oxoazepan-3-yl)acetamide is COC(C(=O)NC1CCCCNC1=O)C1OC(C)(C)OC1[C@H](O)/C=C/C(C)C.
What is the InChIKey of 2-[5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-N-(2-oxoazepan-3-yl)acetamide?
The InChIKey is JWMFPZXXSYUXSP-XHNYWKHKSA-N. The full InChI is InChI=1S/C20H34N2O6/c1-12(2)9-10-14(23)15-16(28-20(3,4)27-15)17(26-5)19(25)22-13-8-6-7-11-21-18(13)24/h9-10,12-17,23H,6-8,11H2,1-5H3,(H,21,24)(H,22,25)/b10-9+/t13?,14-,15?,16?,17?/m1/s1.
What are the key properties of 2-[5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-N-(2-oxoazepan-3-yl)acetamide?
2-[5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-N-(2-oxoazepan-3-yl)acetamide has a molecular weight of 398.50 g/mol, XLogP of 0.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-N-(2-oxoazepan-3-yl)acetamide is sourced from PubChem (CID 139260450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).