methyl 2-[[2,6-dimethyl-4-(1-naphthalen-1-ylethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate

C31H31N3O5S — CID 22661325

IUPACmethyl 2-[[2,6-dimethyl-4-(1-naphthalen-1-ylethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate
SMILESCOC(=O)C(CNC(=O)c1cccs1)NC(=O)c1c(C)cc(C(=O)NC(C)c2cccc3ccccc23)cc1C
InChIInChI=1S/C31H31N3O5S/c1-18-15-22(28(35)33-20(3)23-12-7-10-21-9-5-6-11-24(21)23)16-19(2)27(18)30(37)34-25(31(38)39-4)17-32-29(36)26-13-8-14-40-26/h5-16,20,25H,17H2,1-4H3,(H,32,36)(H,33,35)(H,34,37)
InChIKeyISKLRTATQPMJSJ-UHFFFAOYSA-N
MW557.67 g/mol
LogP4.71
Rot. Bonds9

About methyl 2-[[2,6-dimethyl-4-(1-naphthalen-1-ylethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate

methyl 2-[[2,6-dimethyl-4-(1-naphthalen-1-ylethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate (PubChem CID 22661325) has the molecular formula C31H31N3O5S and a molecular weight of 557.67 g/mol. Its IUPAC name is methyl 2-[[2,6-dimethyl-4-(1-naphthalen-1-ylethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-[[2,6-dimethyl-4-(1-naphthalen-1-ylethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate
PubChem CID22661325
Molecular FormulaC31H31N3O5S
Molecular Weight557.67 g/mol
Exact Mass557.20
IUPAC Namemethyl 2-[[2,6-dimethyl-4-(1-naphthalen-1-ylethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate
SMILESCOC(=O)C(CNC(=O)c1cccs1)NC(=O)c1c(C)cc(C(=O)NC(C)c2cccc3ccccc23)cc1C
InChIInChI=1S/C31H31N3O5S/c1-18-15-22(28(35)33-20(3)23-12-7-10-21-9-5-6-11-24(21)23)16-19(2)27(18)30(37)34-25(31(38)39-4)17-32-29(36)26-13-8-14-40-26/h5-16,20,25H,17H2,1-4H3,(H,32,36)(H,33,35)(H,34,37)
InChIKeyISKLRTATQPMJSJ-UHFFFAOYSA-N
XLogP4.71
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.67
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2,6-dimethyl-4-(1-naphthalen-1-ylethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[4,6-dimethyl-2-(prop-2-ynylamino)pyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 88923826
methyl 3-amino-2-[[2-chloro-4-(1-naphthalen-1-ylethylcarbamoyl)benzoyl]amino]propanoate
CID 20714751
N-[(2R)-2-(dimethylamino)-2-naphthalen-1-ylethyl]thiophene-2-carboxamide
CID 41453878
methyl (2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoate
CID 3042859
methyl (Z)-2-[[2,6-dimethyl-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate
CID 59038445
(2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)phenyl]methylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 158619074
methyl (2S)-2-[[2-(1H-indazol-4-ylmethylamino)-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 70934740
methyl 2-amino-3-(thiophene-2-carbonylamino)propanoate
CID 22661369
5-methyl-N-[(1R)-1-naphthalen-1-ylethyl]thiophene-2-carboxamide
CID 27753913
(2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[2-[[(Z)-3-(3-hydroxyphenyl)prop-2-enyl]amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 157324875
3,5-dichloro-4-hydroxy-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 59038441
3-[2-(2-methoxyethoxy)ethoxy]-4-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231476

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2,6-dimethyl-4-(1-naphthalen-1-ylethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of methyl 2-[[2,6-dimethyl-4-(1-naphthalen-1-ylethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate (CID 22661325) is methyl 2-[[2,6-dimethyl-4-(1-naphthalen-1-ylethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for methyl 2-[[2,6-dimethyl-4-(1-naphthalen-1-ylethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for methyl 2-[[2,6-dimethyl-4-(1-naphthalen-1-ylethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate is COC(=O)C(CNC(=O)c1cccs1)NC(=O)c1c(C)cc(C(=O)NC(C)c2cccc3ccccc23)cc1C.
What is the InChIKey of methyl 2-[[2,6-dimethyl-4-(1-naphthalen-1-ylethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate?
The InChIKey is ISKLRTATQPMJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O5S/c1-18-15-22(28(35)33-20(3)23-12-7-10-21-9-5-6-11-24(21)23)16-19(2)27(18)30(37)34-25(31(38)39-4)17-32-29(36)26-13-8-14-40-26/h5-16,20,25H,17H2,1-4H3,(H,32,36)(H,33,35)(H,34,37).
What are the key properties of methyl 2-[[2,6-dimethyl-4-(1-naphthalen-1-ylethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate?
methyl 2-[[2,6-dimethyl-4-(1-naphthalen-1-ylethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate has a molecular weight of 557.67 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2,6-dimethyl-4-(1-naphthalen-1-ylethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 22661325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).