methyl (2S)-2-[[2-[[[3-(1-cyanoethyl)benzoyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate

C25H27N5O3 — CID 58796980

IUPACmethyl (2S)-2-[[2-[[[3-(1-cyanoethyl)benzoyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](Nc1nc(CNC(=O)c2cccc(C(C)C#N)c2)nc2ccccc12)C(C)C
InChIInChI=1S/C25H27N5O3/c1-15(2)22(25(32)33-4)30-23-19-10-5-6-11-20(19)28-21(29-23)14-27-24(31)18-9-7-8-17(12-18)16(3)13-26/h5-12,15-16,22H,14H2,1-4H3,(H,27,31)(H,28,29,30)/t16?,22-/m0/s1
InChIKeyHKYABRNNPMXSCJ-XLDIYJRPSA-N
MW445.52 g/mol
LogP3.80
Rot. Bonds8

About methyl (2S)-2-[[2-[[[3-(1-cyanoethyl)benzoyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate

methyl (2S)-2-[[2-[[[3-(1-cyanoethyl)benzoyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate (PubChem CID 58796980) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[[3-(1-cyanoethyl)benzoyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[[[3-(1-cyanoethyl)benzoyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
PubChem CID58796980
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Namemethyl (2S)-2-[[2-[[[3-(1-cyanoethyl)benzoyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](Nc1nc(CNC(=O)c2cccc(C(C)C#N)c2)nc2ccccc12)C(C)C
InChIInChI=1S/C25H27N5O3/c1-15(2)22(25(32)33-4)30-23-19-10-5-6-11-20(19)28-21(29-23)14-27-24(31)18-9-7-8-17(12-18)16(3)13-26/h5-12,15-16,22H,14H2,1-4H3,(H,27,31)(H,28,29,30)/t16?,22-/m0/s1
InChIKeyHKYABRNNPMXSCJ-XLDIYJRPSA-N
XLogP3.80
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[[3-(1-cyanoethyl)benzoyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-[[[3-(1-cyanoethyl)benzoyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate (CID 58796980) is methyl (2S)-2-[[2-[[[3-(1-cyanoethyl)benzoyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[[[3-(1-cyanoethyl)benzoyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-[[[3-(1-cyanoethyl)benzoyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate is COC(=O)[C@@H](Nc1nc(CNC(=O)c2cccc(C(C)C#N)c2)nc2ccccc12)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-[[[3-(1-cyanoethyl)benzoyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The InChIKey is HKYABRNNPMXSCJ-XLDIYJRPSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-15(2)22(25(32)33-4)30-23-19-10-5-6-11-20(19)28-21(29-23)14-27-24(31)18-9-7-8-17(12-18)16(3)13-26/h5-12,15-16,22H,14H2,1-4H3,(H,27,31)(H,28,29,30)/t16?,22-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[[[3-(1-cyanoethyl)benzoyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-[[[3-(1-cyanoethyl)benzoyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate has a molecular weight of 445.52 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[[[3-(1-cyanoethyl)benzoyl]amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 58796980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).