2-chloro-6-methylbenzamide;ethane;methyl 3-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]acetyl]amino]propanoate

C28H39ClN4O7 — CID 156753682

IUPAC2-chloro-6-methylbenzamide;ethane;methyl 3-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]acetyl]amino]propanoate
SMILESCC.COC(=O)CCNC(=O)CNC(=O)c1cccc(NC(=O)OC(C)(C)C)c1.Cc1cccc(Cl)c1C(N)=O
InChIInChI=1S/C18H25N3O6.C8H8ClNO.C2H6/c1-18(2,3)27-17(25)21-13-7-5-6-12(10-13)16(24)20-11-14(22)19-9-8-15(23)26-4;1-5-3-2-4-6(9)7(5)8(10)11;1-2/h5-7,10H,8-9,11H2,1-4H3,(H,19,22)(H,20,24)(H,21,25);2-4H,1H3,(H2,10,11);1-2H3
InChIKeyQYTCRGZYRTZVLZ-UHFFFAOYSA-N
MW579.09 g/mol
LogP4.22
Rot. Bonds8

About 2-chloro-6-methylbenzamide;ethane;methyl 3-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]acetyl]amino]propanoate

2-chloro-6-methylbenzamide;ethane;methyl 3-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]acetyl]amino]propanoate (PubChem CID 156753682) has the molecular formula C28H39ClN4O7 and a molecular weight of 579.09 g/mol. Its IUPAC name is 2-chloro-6-methylbenzamide;ethane;methyl 3-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Name2-chloro-6-methylbenzamide;ethane;methyl 3-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]acetyl]amino]propanoate
PubChem CID156753682
Molecular FormulaC28H39ClN4O7
Molecular Weight579.09 g/mol
Exact Mass578.25
IUPAC Name2-chloro-6-methylbenzamide;ethane;methyl 3-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]acetyl]amino]propanoate
SMILESCC.COC(=O)CCNC(=O)CNC(=O)c1cccc(NC(=O)OC(C)(C)C)c1.Cc1cccc(Cl)c1C(N)=O
InChIInChI=1S/C18H25N3O6.C8H8ClNO.C2H6/c1-18(2,3)27-17(25)21-13-7-5-6-12(10-13)16(24)20-11-14(22)19-9-8-15(23)26-4;1-5-3-2-4-6(9)7(5)8(10)11;1-2/h5-7,10H,8-9,11H2,1-4H3,(H,19,22)(H,20,24)(H,21,25);2-4H,1H3,(H2,10,11);1-2H3
InChIKeyQYTCRGZYRTZVLZ-UHFFFAOYSA-N
XLogP4.22
TPSA165.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.09
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate
CID 18421665
methyl 3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]propanoate
CID 60637105
tert-butyl N-[2-[3-[(3-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917112
methyl 3-[(3-carbamoylbenzoyl)amino]propanoate
CID 47159745
tert-butyl N-[3-(3-methylbutylcarbamoyl)phenyl]carbamate
CID 27667153
tert-butyl N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]carbamate
CID 9209931
[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]carbamic acid
CID 18416506
tert-butyl N-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]carbamate
CID 7669388
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate
CID 58352957
tert-butyl N-[3-[2-(4-methoxyphenoxy)ethylcarbamoyl]phenyl]carbamate
CID 8935828
2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethyl 2-methylprop-2-enoate
CID 118056664

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methylbenzamide;ethane;methyl 3-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]acetyl]amino]propanoate?
The IUPAC name of 2-chloro-6-methylbenzamide;ethane;methyl 3-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]acetyl]amino]propanoate (CID 156753682) is 2-chloro-6-methylbenzamide;ethane;methyl 3-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for 2-chloro-6-methylbenzamide;ethane;methyl 3-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]acetyl]amino]propanoate?
The canonical SMILES for 2-chloro-6-methylbenzamide;ethane;methyl 3-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]acetyl]amino]propanoate is CC.COC(=O)CCNC(=O)CNC(=O)c1cccc(NC(=O)OC(C)(C)C)c1.Cc1cccc(Cl)c1C(N)=O.
What is the InChIKey of 2-chloro-6-methylbenzamide;ethane;methyl 3-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]acetyl]amino]propanoate?
The InChIKey is QYTCRGZYRTZVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6.C8H8ClNO.C2H6/c1-18(2,3)27-17(25)21-13-7-5-6-12(10-13)16(24)20-11-14(22)19-9-8-15(23)26-4;1-5-3-2-4-6(9)7(5)8(10)11;1-2/h5-7,10H,8-9,11H2,1-4H3,(H,19,22)(H,20,24)(H,21,25);2-4H,1H3,(H2,10,11);1-2H3.
What are the key properties of 2-chloro-6-methylbenzamide;ethane;methyl 3-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]acetyl]amino]propanoate?
2-chloro-6-methylbenzamide;ethane;methyl 3-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]acetyl]amino]propanoate has a molecular weight of 579.09 g/mol, XLogP of 4.22, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methylbenzamide;ethane;methyl 3-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 156753682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).