methyl 2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-3,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C31H41ClN2O7 — CID 123781162

IUPACmethyl 2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-3,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOC(=O)C(NC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(C)CC(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C31H41ClN2O7/c1-19(18-33-29(38)41-30(3,4)5)17-20(2)25(27(36)39-8)34-28(37)31(6,7)40-24-15-11-22(12-16-24)26(35)21-9-13-23(32)14-10-21/h9-16,19-20,25H,17-18H2,1-8H3,(H,33,38)(H,34,37)
InChIKeyGOEWPIWZNVISDS-UHFFFAOYSA-N
MW589.13 g/mol
LogP5.57
Rot. Bonds12

About methyl 2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-3,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

methyl 2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-3,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 123781162) has the molecular formula C31H41ClN2O7 and a molecular weight of 589.13 g/mol. Its IUPAC name is methyl 2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-3,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-3,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID123781162
Molecular FormulaC31H41ClN2O7
Molecular Weight589.13 g/mol
Exact Mass588.26
IUPAC Namemethyl 2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-3,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOC(=O)C(NC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(C)CC(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C31H41ClN2O7/c1-19(18-33-29(38)41-30(3,4)5)17-20(2)25(27(36)39-8)34-28(37)31(6,7)40-24-15-11-22(12-16-24)26(35)21-9-13-23(32)14-10-21/h9-16,19-20,25H,17-18H2,1-8H3,(H,33,38)(H,34,37)
InChIKeyGOEWPIWZNVISDS-UHFFFAOYSA-N
XLogP5.57
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.13
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-3,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate with MolForge

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Related Compounds

N-(2-aminoethyl)-2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanamide
CID 58219036
2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-hydroxyethyl)-2-methylpropanamide
CID 154646221
4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-3-methylbutanoic acid
CID 81063126
tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 21299693
2-acetamido-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]acetic acid
CID 88710478
(2-methylpropan-2-yl)oxycarbonyloxymethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 56666790
(2S)-2-[[(2S)-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]propanoyl]amino]pentanedioic acid
CID 137469838
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 139547520
tert-butyl N-[2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]ethyl-methylamino]-N-ethylcarbamate
CID 67085631
methyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
CID 52952228
2-[4-(4-chlorobenzoyl)phenoxy]-N-[4-(diaminomethylideneamino)butyl]-2-methylpropanamide
CID 25141661
2-[4-(4-chlorobenzoyl)phenoxy]-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-2-methylpropanamide
CID 71499301

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-3,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of methyl 2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-3,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 123781162) is methyl 2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-3,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for methyl 2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-3,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for methyl 2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-3,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is COC(=O)C(NC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(C)CC(C)CNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-3,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is GOEWPIWZNVISDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN2O7/c1-19(18-33-29(38)41-30(3,4)5)17-20(2)25(27(36)39-8)34-28(37)31(6,7)40-24-15-11-22(12-16-24)26(35)21-9-13-23(32)14-10-21/h9-16,19-20,25H,17-18H2,1-8H3,(H,33,38)(H,34,37).
What are the key properties of methyl 2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-3,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
methyl 2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-3,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 589.13 g/mol, XLogP of 5.57, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]-3,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 123781162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).