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

C20H34N2O6 — CID 139260470

IUPAC(2R)-2-[(4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]acetamide
SMILESCO[C@@H](C(=O)N[C@H]1CCCCNC1=O)[C@@H]1OC(C)(C)O[C@H]1[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+/m0/s1
InChIKeyJWMFPZXXSYUXSP-FGCKODAMSA-N
MW398.50 g/mol
LogP0.88
Rot. Bonds7

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

(2R)-2-[(4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]acetamide (PubChem CID 139260470) has the molecular formula C20H34N2O6 and a molecular weight of 398.50 g/mol. Its IUPAC name is (2R)-2-[(4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]acetamide.

Molecular Properties

Compound Name(2R)-2-[(4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]acetamide
PubChem CID139260470
Molecular FormulaC20H34N2O6
Molecular Weight398.50 g/mol
Exact Mass398.24
IUPAC Name(2R)-2-[(4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]acetamide
SMILESCO[C@@H](C(=O)N[C@H]1CCCCNC1=O)[C@@H]1OC(C)(C)O[C@H]1[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+/m0/s1
InChIKeyJWMFPZXXSYUXSP-FGCKODAMSA-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 (2R)-2-[(4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]acetamide?
The IUPAC name of (2R)-2-[(4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]acetamide (CID 139260470) is (2R)-2-[(4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]acetamide.
What is the SMILES notation for (2R)-2-[(4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]acetamide?
The canonical SMILES for (2R)-2-[(4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]acetamide is CO[C@@H](C(=O)N[C@H]1CCCCNC1=O)[C@@H]1OC(C)(C)O[C@H]1[C@H](O)/C=C/C(C)C.
What is the InChIKey of (2R)-2-[(4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]acetamide?
The InChIKey is JWMFPZXXSYUXSP-FGCKODAMSA-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+/m0/s1.
What are the key properties of (2R)-2-[(4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]acetamide?
(2R)-2-[(4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-N-[(3S)-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 (2R)-2-[(4R,5S)-5-[(E,1R)-1-hydroxy-4-methylpent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]acetamide is sourced from PubChem (CID 139260470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).