(2R,3R)-3-[(4R,5R)-5-[(1E,3E)-5,5-dimethylhexa-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]propanamide

C23H38N2O6 — CID 46915241

IUPAC(2R,3R)-3-[(4R,5R)-5-[(1E,3E)-5,5-dimethylhexa-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]propanamide
SMILESCO[C@@H](C(=O)N[C@H]1CCCCNC1=O)[C@H](O)[C@H]1OC(C)(C)O[C@@H]1/C=C/C=C/C(C)(C)C
InChIInChI=1S/C23H38N2O6/c1-22(2,3)13-9-7-12-16-18(31-23(4,5)30-16)17(26)19(29-6)21(28)25-15-11-8-10-14-24-20(15)27/h7,9,12-13,15-19,26H,8,10-11,14H2,1-6H3,(H,24,27)(H,25,28)/b12-7+,13-9+/t15-,16+,17+,18-,19+/m0/s1
InChIKeyPLCOKLYZHVOTKS-RUBQPWRKSA-N
MW438.57 g/mol
LogP1.83
Rot. Bonds7

About (2R,3R)-3-[(4R,5R)-5-[(1E,3E)-5,5-dimethylhexa-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]propanamide

(2R,3R)-3-[(4R,5R)-5-[(1E,3E)-5,5-dimethylhexa-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]propanamide (PubChem CID 46915241) has the molecular formula C23H38N2O6 and a molecular weight of 438.57 g/mol. Its IUPAC name is (2R,3R)-3-[(4R,5R)-5-[(1E,3E)-5,5-dimethylhexa-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]propanamide.

Molecular Properties

Compound Name(2R,3R)-3-[(4R,5R)-5-[(1E,3E)-5,5-dimethylhexa-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]propanamide
PubChem CID46915241
Molecular FormulaC23H38N2O6
Molecular Weight438.57 g/mol
Exact Mass438.27
IUPAC Name(2R,3R)-3-[(4R,5R)-5-[(1E,3E)-5,5-dimethylhexa-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]propanamide
SMILESCO[C@@H](C(=O)N[C@H]1CCCCNC1=O)[C@H](O)[C@H]1OC(C)(C)O[C@@H]1/C=C/C=C/C(C)(C)C
InChIInChI=1S/C23H38N2O6/c1-22(2,3)13-9-7-12-16-18(31-23(4,5)30-16)17(26)19(29-6)21(28)25-15-11-8-10-14-24-20(15)27/h7,9,12-13,15-19,26H,8,10-11,14H2,1-6H3,(H,24,27)(H,25,28)/b12-7+,13-9+/t15-,16+,17+,18-,19+/m0/s1
InChIKeyPLCOKLYZHVOTKS-RUBQPWRKSA-N
XLogP1.83
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[(4R,5R)-5-[(1E,3E)-5,5-dimethylhexa-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]propanamide?
The IUPAC name of (2R,3R)-3-[(4R,5R)-5-[(1E,3E)-5,5-dimethylhexa-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]propanamide (CID 46915241) is (2R,3R)-3-[(4R,5R)-5-[(1E,3E)-5,5-dimethylhexa-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]propanamide.
What is the SMILES notation for (2R,3R)-3-[(4R,5R)-5-[(1E,3E)-5,5-dimethylhexa-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]propanamide?
The canonical SMILES for (2R,3R)-3-[(4R,5R)-5-[(1E,3E)-5,5-dimethylhexa-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]propanamide is CO[C@@H](C(=O)N[C@H]1CCCCNC1=O)[C@H](O)[C@H]1OC(C)(C)O[C@@H]1/C=C/C=C/C(C)(C)C.
What is the InChIKey of (2R,3R)-3-[(4R,5R)-5-[(1E,3E)-5,5-dimethylhexa-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]propanamide?
The InChIKey is PLCOKLYZHVOTKS-RUBQPWRKSA-N. The full InChI is InChI=1S/C23H38N2O6/c1-22(2,3)13-9-7-12-16-18(31-23(4,5)30-16)17(26)19(29-6)21(28)25-15-11-8-10-14-24-20(15)27/h7,9,12-13,15-19,26H,8,10-11,14H2,1-6H3,(H,24,27)(H,25,28)/b12-7+,13-9+/t15-,16+,17+,18-,19+/m0/s1.
What are the key properties of (2R,3R)-3-[(4R,5R)-5-[(1E,3E)-5,5-dimethylhexa-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]propanamide?
(2R,3R)-3-[(4R,5R)-5-[(1E,3E)-5,5-dimethylhexa-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]propanamide has a molecular weight of 438.57 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[(4R,5R)-5-[(1E,3E)-5,5-dimethylhexa-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]propanamide is sourced from PubChem (CID 46915241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).