methyl (2S)-2-[[2-[[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate

C23H25Cl2N5O3 — CID 58797186

IUPACmethyl (2S)-2-[[2-[[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](Nc1nc(CNC(=O)NCc2ccc(Cl)c(Cl)c2)nc2ccccc12)C(C)C
InChIInChI=1S/C23H25Cl2N5O3/c1-13(2)20(22(31)33-3)30-21-15-6-4-5-7-18(15)28-19(29-21)12-27-23(32)26-11-14-8-9-16(24)17(25)10-14/h4-10,13,20H,11-12H2,1-3H3,(H2,26,27,32)(H,28,29,30)/t20-/m0/s1
InChIKeyWETLYWZYJNZFAT-FQEVSTJZSA-N
MW490.39 g/mol
LogP4.55
Rot. Bonds8

About methyl (2S)-2-[[2-[[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate

methyl (2S)-2-[[2-[[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate (PubChem CID 58797186) has the molecular formula C23H25Cl2N5O3 and a molecular weight of 490.39 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
PubChem CID58797186
Molecular FormulaC23H25Cl2N5O3
Molecular Weight490.39 g/mol
Exact Mass489.13
IUPAC Namemethyl (2S)-2-[[2-[[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](Nc1nc(CNC(=O)NCc2ccc(Cl)c(Cl)c2)nc2ccccc12)C(C)C
InChIInChI=1S/C23H25Cl2N5O3/c1-13(2)20(22(31)33-3)30-21-15-6-4-5-7-18(15)28-19(29-21)12-27-23(32)26-11-14-8-9-16(24)17(25)10-14/h4-10,13,20H,11-12H2,1-3H3,(H2,26,27,32)(H,28,29,30)/t20-/m0/s1
InChIKeyWETLYWZYJNZFAT-FQEVSTJZSA-N
XLogP4.55
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[2-[[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate 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 (2S)-2-[[2-[[[2-(3,4-dihydroxyphenyl)acetyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 71220649
methyl (2S)-3-methyl-2-[[2-[[(2-methylphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]butanoate
CID 58797138
methyl (2S)-2-[[2-[[(4-fluorophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58797501
methyl (2S)-2-[[2-[[(3-methoxyphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58797460
methyl (2S)-2-[[2-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58797428
methyl (2S)-2-[[2-[[(2-cyclopentyl-2-phenylacetyl)amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58797131
methyl (2S)-3-methyl-2-[[2-[(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)methyl]quinazolin-4-yl]amino]butanoate
CID 58797238
methyl (2S)-2-[[2-[[[3-(1-cyanoethyl)benzoyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58796980
methyl (2S)-2-[(3,4-dichlorophenyl)methylamino]-3-methylbutanoate
CID 43386394
(2S)-2-[[2-[[(3-bromophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58797109
N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-4-phenoxybenzamide
CID 58797219
(2S)-2-[[2-[[(2-chlorophenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58797259

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-[[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate (CID 58797186) is methyl (2S)-2-[[2-[[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-[[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate is COC(=O)[C@@H](Nc1nc(CNC(=O)NCc2ccc(Cl)c(Cl)c2)nc2ccccc12)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-[[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The InChIKey is WETLYWZYJNZFAT-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25Cl2N5O3/c1-13(2)20(22(31)33-3)30-21-15-6-4-5-7-18(15)28-19(29-21)12-27-23(32)26-11-14-8-9-16(24)17(25)10-14/h4-10,13,20H,11-12H2,1-3H3,(H2,26,27,32)(H,28,29,30)/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-[[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate has a molecular weight of 490.39 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 58797186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).