methyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]-2-oxopyrimidin-1-yl]-2-[(2-methylbenzoyl)amino]propanoate

C23H20Cl2N4O5 — CID 142041326

IUPACmethyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]-2-oxopyrimidin-1-yl]-2-[(2-methylbenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](Cn1ccc(NC(=O)c2c(Cl)cccc2Cl)nc1=O)NC(=O)c1ccccc1C
InChIInChI=1S/C23H20Cl2N4O5/c1-13-6-3-4-7-14(13)20(30)26-17(22(32)34-2)12-29-11-10-18(28-23(29)33)27-21(31)19-15(24)8-5-9-16(19)25/h3-11,17H,12H2,1-2H3,(H,26,30)(H,27,28,31,33)/t17-/m0/s1
InChIKeySRGDFAMVWGKJKW-KRWDZBQOSA-N
MW503.34 g/mol
LogP3.08
Rot. Bonds7

About methyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]-2-oxopyrimidin-1-yl]-2-[(2-methylbenzoyl)amino]propanoate

methyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]-2-oxopyrimidin-1-yl]-2-[(2-methylbenzoyl)amino]propanoate (PubChem CID 142041326) has the molecular formula C23H20Cl2N4O5 and a molecular weight of 503.34 g/mol. Its IUPAC name is methyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]-2-oxopyrimidin-1-yl]-2-[(2-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]-2-oxopyrimidin-1-yl]-2-[(2-methylbenzoyl)amino]propanoate
PubChem CID142041326
Molecular FormulaC23H20Cl2N4O5
Molecular Weight503.34 g/mol
Exact Mass502.08
IUPAC Namemethyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]-2-oxopyrimidin-1-yl]-2-[(2-methylbenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](Cn1ccc(NC(=O)c2c(Cl)cccc2Cl)nc1=O)NC(=O)c1ccccc1C
InChIInChI=1S/C23H20Cl2N4O5/c1-13-6-3-4-7-14(13)20(30)26-17(22(32)34-2)12-29-11-10-18(28-23(29)33)27-21(31)19-15(24)8-5-9-16(19)25/h3-11,17H,12H2,1-2H3,(H,26,30)(H,27,28,31,33)/t17-/m0/s1
InChIKeySRGDFAMVWGKJKW-KRWDZBQOSA-N
XLogP3.08
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.34
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]-2-oxopyrimidin-1-yl]-2-[(2-methylbenzoyl)amino]propanoate with MolForge

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Related Compounds

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(2,6-dimethylbenzoyl)amino]-2-oxopyrimidin-1-yl]propanoic acid
CID 142041283
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942
2-chloro-N-[1-(2,6-dimethylphenyl)pyrazol-3-yl]benzamide
CID 90096262
methyl 2,3-bis[(2,6-dichlorobenzoyl)amino]propanoate
CID 139970116
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-(2,6-dimethylanilino)-6-oxohex-4-enoate
CID 70123210
methyl 2-[(2,6-dichlorobenzoyl)amino]pent-4-ynoate
CID 20610296
methyl 2-[(2-chloro-3-methylbenzoyl)amino]pentanoate
CID 176962244
(2R)-3-[(2R)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
CID 70124443
N-[6-(aminomethyl)-2-pyridinyl]-2-methylbenzamide
CID 82343825
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanylbutanoate
CID 70122341
N-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-2-methylbenzamide
CID 59547949
N-(2-amino-6-chlorophenyl)-2-methylbenzamide
CID 62084781

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]-2-oxopyrimidin-1-yl]-2-[(2-methylbenzoyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]-2-oxopyrimidin-1-yl]-2-[(2-methylbenzoyl)amino]propanoate (CID 142041326) is methyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]-2-oxopyrimidin-1-yl]-2-[(2-methylbenzoyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]-2-oxopyrimidin-1-yl]-2-[(2-methylbenzoyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]-2-oxopyrimidin-1-yl]-2-[(2-methylbenzoyl)amino]propanoate is COC(=O)[C@H](Cn1ccc(NC(=O)c2c(Cl)cccc2Cl)nc1=O)NC(=O)c1ccccc1C.
What is the InChIKey of methyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]-2-oxopyrimidin-1-yl]-2-[(2-methylbenzoyl)amino]propanoate?
The InChIKey is SRGDFAMVWGKJKW-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H20Cl2N4O5/c1-13-6-3-4-7-14(13)20(30)26-17(22(32)34-2)12-29-11-10-18(28-23(29)33)27-21(31)19-15(24)8-5-9-16(19)25/h3-11,17H,12H2,1-2H3,(H,26,30)(H,27,28,31,33)/t17-/m0/s1.
What are the key properties of methyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]-2-oxopyrimidin-1-yl]-2-[(2-methylbenzoyl)amino]propanoate?
methyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]-2-oxopyrimidin-1-yl]-2-[(2-methylbenzoyl)amino]propanoate has a molecular weight of 503.34 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]-2-oxopyrimidin-1-yl]-2-[(2-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 142041326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).