methyl 2-[3-[[[2-[3-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]-methylcarbamoyl]amino]phenyl]acetate

C38H41N5O8 — CID 139763580

IUPACmethyl 2-[3-[[[2-[3-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]-methylcarbamoyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1cccc(NC(=O)N(C)CC(=O)N(CC(=O)N(C)c2ccccc2)c2cccc(OCC(=O)N(C)c3ccccc3OC)c2)c1
InChIInChI=1S/C38H41N5O8/c1-40(38(48)39-28-14-11-13-27(21-28)22-37(47)50-5)24-35(45)43(25-34(44)41(2)29-15-7-6-8-16-29)30-17-12-18-31(23-30)51-26-36(46)42(3)32-19-9-10-20-33(32)49-4/h6-21,23H,22,24-26H2,1-5H3,(H,39,48)
InChIKeyTVXURGGRVDCQOX-UHFFFAOYSA-N
MW695.77 g/mol
LogP4.61
Rot. Bonds14

About methyl 2-[3-[[[2-[3-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]-methylcarbamoyl]amino]phenyl]acetate

methyl 2-[3-[[[2-[3-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]-methylcarbamoyl]amino]phenyl]acetate (PubChem CID 139763580) has the molecular formula C38H41N5O8 and a molecular weight of 695.77 g/mol. Its IUPAC name is methyl 2-[3-[[[2-[3-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]-methylcarbamoyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[[2-[3-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]-methylcarbamoyl]amino]phenyl]acetate
PubChem CID139763580
Molecular FormulaC38H41N5O8
Molecular Weight695.77 g/mol
Exact Mass695.30
IUPAC Namemethyl 2-[3-[[[2-[3-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]-methylcarbamoyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1cccc(NC(=O)N(C)CC(=O)N(CC(=O)N(C)c2ccccc2)c2cccc(OCC(=O)N(C)c3ccccc3OC)c2)c1
InChIInChI=1S/C38H41N5O8/c1-40(38(48)39-28-14-11-13-27(21-28)22-37(47)50-5)24-35(45)43(25-34(44)41(2)29-15-7-6-8-16-29)30-17-12-18-31(23-30)51-26-36(46)42(3)32-19-9-10-20-33(32)49-4/h6-21,23H,22,24-26H2,1-5H3,(H,39,48)
InChIKeyTVXURGGRVDCQOX-UHFFFAOYSA-N
XLogP4.61
TPSA138.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.77
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[3-[[[2-[3-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]-methylcarbamoyl]amino]phenyl]acetate with MolForge

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Related Compounds

methyl 2-[3-[[2-[3-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetate
CID 15871926
N-[2-(N-methylanilino)-2-oxoethyl]-2-[(3-methylphenyl)carbamoylamino]-N-[3-[2-oxo-2-(N,2,3-trimethylanilino)ethoxy]phenyl]acetamide
CID 10603935
N-[2-(N-methylanilino)-2-oxoethyl]-2-[(3-methylphenyl)carbamoylamino]-N-[3-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]acetamide
CID 10817669
2-[3-[[2-[2-[2-(N,2-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70256527
2-[3-[[2-[3-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoic acid
CID 70260741
N-[3-[2-(3-hydroxy-N-methylanilino)-2-oxoethoxy]phenyl]-N-[2-(N-methylanilino)-2-oxoethyl]-2-[(3-methylphenyl)carbamoylamino]acetamide
CID 10698959
2-[3-[[2-[N-benzyl-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 10531305
2-amino-N-[2-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]phenyl]-N-[2-(N-methylanilino)-2-oxoethyl]acetamide
CID 70259622
2-[3-[[2-[2-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]-N-(3-methylbutyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70256547
2-[3-[[2-[N-(cyclohexylmethyl)-3-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70256634
2-[3-[[2-[2-[2-(N-methylanilino)-2-oxoethoxy]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70258887
2-[3-[[2-[N-(2-cyclohexylethyl)-3-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70260611

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[[2-[3-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]-methylcarbamoyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[[2-[3-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]-methylcarbamoyl]amino]phenyl]acetate (CID 139763580) is methyl 2-[3-[[[2-[3-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]-methylcarbamoyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[[2-[3-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]-methylcarbamoyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[[2-[3-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]-methylcarbamoyl]amino]phenyl]acetate is COC(=O)Cc1cccc(NC(=O)N(C)CC(=O)N(CC(=O)N(C)c2ccccc2)c2cccc(OCC(=O)N(C)c3ccccc3OC)c2)c1.
What is the InChIKey of methyl 2-[3-[[[2-[3-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]-methylcarbamoyl]amino]phenyl]acetate?
The InChIKey is TVXURGGRVDCQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N5O8/c1-40(38(48)39-28-14-11-13-27(21-28)22-37(47)50-5)24-35(45)43(25-34(44)41(2)29-15-7-6-8-16-29)30-17-12-18-31(23-30)51-26-36(46)42(3)32-19-9-10-20-33(32)49-4/h6-21,23H,22,24-26H2,1-5H3,(H,39,48).
What are the key properties of methyl 2-[3-[[[2-[3-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]-methylcarbamoyl]amino]phenyl]acetate?
methyl 2-[3-[[[2-[3-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]-methylcarbamoyl]amino]phenyl]acetate has a molecular weight of 695.77 g/mol, XLogP of 4.61, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[[2-[3-[2-(2-methoxy-N-methylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]-methylcarbamoyl]amino]phenyl]acetate is sourced from PubChem (CID 139763580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).