N-methoxy-N,2-dimethyl-5-[(2S,3R,6E)-2-methyl-3-phenylmethoxy-6-(2-phenylmethoxyethylidene)oxepan-2-yl]pentanamide

C31H43NO5 — CID 11364222

IUPACN-methoxy-N,2-dimethyl-5-[(2S,3R,6E)-2-methyl-3-phenylmethoxy-6-(2-phenylmethoxyethylidene)oxepan-2-yl]pentanamide
SMILESCON(C)C(=O)C(C)CCC[C@]1(C)OC/C(=C/COCc2ccccc2)CC[C@H]1OCc1ccccc1
InChIInChI=1S/C31H43NO5/c1-25(30(33)32(3)34-4)12-11-20-31(2)29(36-23-27-15-9-6-10-16-27)18-17-28(24-37-31)19-21-35-22-26-13-7-5-8-14-26/h5-10,13-16,19,25,29H,11-12,17-18,20-24H2,1-4H3/b28-19+/t25?,29-,31+/m1/s1
InChIKeyPCORFOGJMPTYCO-UEIKJMORSA-N
MW509.69 g/mol
LogP6.11
Rot. Bonds13

About N-methoxy-N,2-dimethyl-5-[(2S,3R,6E)-2-methyl-3-phenylmethoxy-6-(2-phenylmethoxyethylidene)oxepan-2-yl]pentanamide

N-methoxy-N,2-dimethyl-5-[(2S,3R,6E)-2-methyl-3-phenylmethoxy-6-(2-phenylmethoxyethylidene)oxepan-2-yl]pentanamide (PubChem CID 11364222) has the molecular formula C31H43NO5 and a molecular weight of 509.69 g/mol. Its IUPAC name is N-methoxy-N,2-dimethyl-5-[(2S,3R,6E)-2-methyl-3-phenylmethoxy-6-(2-phenylmethoxyethylidene)oxepan-2-yl]pentanamide.

Molecular Properties

Compound NameN-methoxy-N,2-dimethyl-5-[(2S,3R,6E)-2-methyl-3-phenylmethoxy-6-(2-phenylmethoxyethylidene)oxepan-2-yl]pentanamide
PubChem CID11364222
Molecular FormulaC31H43NO5
Molecular Weight509.69 g/mol
Exact Mass509.31
IUPAC NameN-methoxy-N,2-dimethyl-5-[(2S,3R,6E)-2-methyl-3-phenylmethoxy-6-(2-phenylmethoxyethylidene)oxepan-2-yl]pentanamide
SMILESCON(C)C(=O)C(C)CCC[C@]1(C)OC/C(=C/COCc2ccccc2)CC[C@H]1OCc1ccccc1
InChIInChI=1S/C31H43NO5/c1-25(30(33)32(3)34-4)12-11-20-31(2)29(36-23-27-15-9-6-10-16-27)18-17-28(24-37-31)19-21-35-22-26-13-7-5-8-14-26/h5-10,13-16,19,25,29H,11-12,17-18,20-24H2,1-4H3/b28-19+/t25?,29-,31+/m1/s1
InChIKeyPCORFOGJMPTYCO-UEIKJMORSA-N
XLogP6.11
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2E)-2-[(6R,7S)-6-acetyloxy-7-methyl-7-(4,7,8-trimethyl-5-oxonon-7-enyl)oxepan-3-ylidene]ethyl] acetate
CID 70513942
[(2S,3R,6E)-2-(4,8-dimethyl-5-oxonon-7-enyl)-2-methyl-6-(2-nitrooxyethylidene)oxepan-3-yl] acetate
CID 70512867
benzyl (2R)-6-[methoxy(methyl)amino]-2-methyl-6-oxohexanoate
CID 163255717
benzyl (3R)-4-[methoxy(methyl)amino]-3-methyl-4-oxobutanoate
CID 58120009
(3S)-N-methoxy-N-methyl-3-[(1S,2S)-2-methyl-3-phenylmethoxy-2-prop-2-enylcyclopentyl]butanamide
CID 24813940
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
2-[(6R,7S)-6-acetyloxy-7-[5,5-bis(ethylsulfanyl)-4,8-dimethylnon-7-enyl]-7-methyloxepan-3-ylidene]ethyl acetate
CID 57240879
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methoxy-N-methyl-2-phenylmethoxyacetamide
CID 101470087
benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10469699
N-methoxy-N-methyl-8-phenylmethoxyoctanamide
CID 169498132
N-methoxy-N-methyl-4-phenylmethoxycyclohexane-1-carboxamide
CID 86642923
tert-butyl (3S)-3-formyl-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[methoxy(methyl)carbamoyl]-6-phenylmethoxyhexanoate
CID 158981028

Frequently Asked Questions

What is the IUPAC name of N-methoxy-N,2-dimethyl-5-[(2S,3R,6E)-2-methyl-3-phenylmethoxy-6-(2-phenylmethoxyethylidene)oxepan-2-yl]pentanamide?
The IUPAC name of N-methoxy-N,2-dimethyl-5-[(2S,3R,6E)-2-methyl-3-phenylmethoxy-6-(2-phenylmethoxyethylidene)oxepan-2-yl]pentanamide (CID 11364222) is N-methoxy-N,2-dimethyl-5-[(2S,3R,6E)-2-methyl-3-phenylmethoxy-6-(2-phenylmethoxyethylidene)oxepan-2-yl]pentanamide.
What is the SMILES notation for N-methoxy-N,2-dimethyl-5-[(2S,3R,6E)-2-methyl-3-phenylmethoxy-6-(2-phenylmethoxyethylidene)oxepan-2-yl]pentanamide?
The canonical SMILES for N-methoxy-N,2-dimethyl-5-[(2S,3R,6E)-2-methyl-3-phenylmethoxy-6-(2-phenylmethoxyethylidene)oxepan-2-yl]pentanamide is CON(C)C(=O)C(C)CCC[C@]1(C)OC/C(=C/COCc2ccccc2)CC[C@H]1OCc1ccccc1.
What is the InChIKey of N-methoxy-N,2-dimethyl-5-[(2S,3R,6E)-2-methyl-3-phenylmethoxy-6-(2-phenylmethoxyethylidene)oxepan-2-yl]pentanamide?
The InChIKey is PCORFOGJMPTYCO-UEIKJMORSA-N. The full InChI is InChI=1S/C31H43NO5/c1-25(30(33)32(3)34-4)12-11-20-31(2)29(36-23-27-15-9-6-10-16-27)18-17-28(24-37-31)19-21-35-22-26-13-7-5-8-14-26/h5-10,13-16,19,25,29H,11-12,17-18,20-24H2,1-4H3/b28-19+/t25?,29-,31+/m1/s1.
What are the key properties of N-methoxy-N,2-dimethyl-5-[(2S,3R,6E)-2-methyl-3-phenylmethoxy-6-(2-phenylmethoxyethylidene)oxepan-2-yl]pentanamide?
N-methoxy-N,2-dimethyl-5-[(2S,3R,6E)-2-methyl-3-phenylmethoxy-6-(2-phenylmethoxyethylidene)oxepan-2-yl]pentanamide has a molecular weight of 509.69 g/mol, XLogP of 6.11, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-N,2-dimethyl-5-[(2S,3R,6E)-2-methyl-3-phenylmethoxy-6-(2-phenylmethoxyethylidene)oxepan-2-yl]pentanamide is sourced from PubChem (CID 11364222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).