methyl 1-(methoxymethyl)-4-[4-methoxy-2-methyl-5-[[(1S,2S,3R,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylate

C32H46N2O8 — CID 170364777

IUPACmethyl 1-(methoxymethyl)-4-[4-methoxy-2-methyl-5-[[(1S,2S,3R,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylate
SMILESCOCC1(C(=O)OC)CCC(Oc2cc(C(=O)N[C@H]3[C@@H](C(=O)NCC4(C)CCC4)[C@H]4CC[C@@H]3O4)c(OC)cc2C)CC1
InChIInChI=1S/C32H46N2O8/c1-19-15-25(39-4)21(16-24(19)41-20-9-13-32(14-10-20,18-38-3)30(37)40-5)28(35)34-27-23-8-7-22(42-23)26(27)29(36)33-17-31(2)11-6-12-31/h15-16,20,22-23,26-27H,6-14,17-18H2,1-5H3,(H,33,36)(H,34,35)/t20?,22-,23+,26+,27-,32?/m1/s1
InChIKeyRPOLCJKCXDECAY-HOCMEBJASA-N
MW586.73 g/mol
LogP3.71
Rot. Bonds11

About methyl 1-(methoxymethyl)-4-[4-methoxy-2-methyl-5-[[(1S,2S,3R,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylate

methyl 1-(methoxymethyl)-4-[4-methoxy-2-methyl-5-[[(1S,2S,3R,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylate (PubChem CID 170364777) has the molecular formula C32H46N2O8 and a molecular weight of 586.73 g/mol. Its IUPAC name is methyl 1-(methoxymethyl)-4-[4-methoxy-2-methyl-5-[[(1S,2S,3R,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(methoxymethyl)-4-[4-methoxy-2-methyl-5-[[(1S,2S,3R,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylate
PubChem CID170364777
Molecular FormulaC32H46N2O8
Molecular Weight586.73 g/mol
Exact Mass586.33
IUPAC Namemethyl 1-(methoxymethyl)-4-[4-methoxy-2-methyl-5-[[(1S,2S,3R,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylate
SMILESCOCC1(C(=O)OC)CCC(Oc2cc(C(=O)N[C@H]3[C@@H](C(=O)NCC4(C)CCC4)[C@H]4CC[C@@H]3O4)c(OC)cc2C)CC1
InChIInChI=1S/C32H46N2O8/c1-19-15-25(39-4)21(16-24(19)41-20-9-13-32(14-10-20,18-38-3)30(37)40-5)28(35)34-27-23-8-7-22(42-23)26(27)29(36)33-17-31(2)11-6-12-31/h15-16,20,22-23,26-27H,6-14,17-18H2,1-5H3,(H,33,36)(H,34,35)/t20?,22-,23+,26+,27-,32?/m1/s1
InChIKeyRPOLCJKCXDECAY-HOCMEBJASA-N
XLogP3.71
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.73
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 1-(methoxymethyl)-4-[4-methoxy-2-methyl-5-[[(1S,2S,3R,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylate with MolForge

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Related Compounds

4-[2-cyano-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398131
(1R,2S,3R,4S)-3-[[5-[4-[amino-(hydroxyamino)methyl]-4-methylcyclohexyl]oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 169321776
4-[2-fluoro-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.2]oct-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395407
4-[2-fluoro-4-methoxy-5-[[(1R,2S,3R,4S)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.2]oct-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167111203
(1R,2S,3R,4S)-3-[[5-(4-ethyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 170365866
4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395232
(1R,2S,3R,4S)-3-[[4-ethyl-2-methoxy-5-(4-methylcyclohexyl)oxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 168782732
1-cyano-4-[2-fluoro-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 167110708
4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclohexyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395266
4-[2-chloro-4-methoxy-5-[[(1R,2S,3R)-3-methyl-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclohexyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 174072705
4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid
CID 167398508
tert-butyl N-[(1R,2S,3R,4S)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate
CID 163395483

Frequently Asked Questions

What is the IUPAC name of methyl 1-(methoxymethyl)-4-[4-methoxy-2-methyl-5-[[(1S,2S,3R,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(methoxymethyl)-4-[4-methoxy-2-methyl-5-[[(1S,2S,3R,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylate (CID 170364777) is methyl 1-(methoxymethyl)-4-[4-methoxy-2-methyl-5-[[(1S,2S,3R,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(methoxymethyl)-4-[4-methoxy-2-methyl-5-[[(1S,2S,3R,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(methoxymethyl)-4-[4-methoxy-2-methyl-5-[[(1S,2S,3R,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylate is COCC1(C(=O)OC)CCC(Oc2cc(C(=O)N[C@H]3[C@@H](C(=O)NCC4(C)CCC4)[C@H]4CC[C@@H]3O4)c(OC)cc2C)CC1.
What is the InChIKey of methyl 1-(methoxymethyl)-4-[4-methoxy-2-methyl-5-[[(1S,2S,3R,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylate?
The InChIKey is RPOLCJKCXDECAY-HOCMEBJASA-N. The full InChI is InChI=1S/C32H46N2O8/c1-19-15-25(39-4)21(16-24(19)41-20-9-13-32(14-10-20,18-38-3)30(37)40-5)28(35)34-27-23-8-7-22(42-23)26(27)29(36)33-17-31(2)11-6-12-31/h15-16,20,22-23,26-27H,6-14,17-18H2,1-5H3,(H,33,36)(H,34,35)/t20?,22-,23+,26+,27-,32?/m1/s1.
What are the key properties of methyl 1-(methoxymethyl)-4-[4-methoxy-2-methyl-5-[[(1S,2S,3R,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylate?
methyl 1-(methoxymethyl)-4-[4-methoxy-2-methyl-5-[[(1S,2S,3R,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylate has a molecular weight of 586.73 g/mol, XLogP of 3.71, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(methoxymethyl)-4-[4-methoxy-2-methyl-5-[[(1S,2S,3R,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamoyl]phenoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 170364777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).