methyl (2S)-3-methyl-2-[[2-[(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)methyl]quinazolin-4-yl]amino]butanoate

C26H30N4O3 — CID 58797238

IUPACmethyl (2S)-3-methyl-2-[[2-[(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)methyl]quinazolin-4-yl]amino]butanoate
SMILESCOC(=O)[C@@H](Nc1nc(CNC(=O)C2CCc3ccccc3C2)nc2ccccc12)C(C)C
InChIInChI=1S/C26H30N4O3/c1-16(2)23(26(32)33-3)30-24-20-10-6-7-11-21(20)28-22(29-24)15-27-25(31)19-13-12-17-8-4-5-9-18(17)14-19/h4-11,16,19,23H,12-15H2,1-3H3,(H,27,31)(H,28,29,30)/t19?,23-/m0/s1
InChIKeyDOGFNAPPYDTKQV-BVHINDKJSA-N
MW446.55 g/mol
LogP3.66
Rot. Bonds7

About methyl (2S)-3-methyl-2-[[2-[(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)methyl]quinazolin-4-yl]amino]butanoate

methyl (2S)-3-methyl-2-[[2-[(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)methyl]quinazolin-4-yl]amino]butanoate (PubChem CID 58797238) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[2-[(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)methyl]quinazolin-4-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[2-[(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)methyl]quinazolin-4-yl]amino]butanoate
PubChem CID58797238
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Namemethyl (2S)-3-methyl-2-[[2-[(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)methyl]quinazolin-4-yl]amino]butanoate
SMILESCOC(=O)[C@@H](Nc1nc(CNC(=O)C2CCc3ccccc3C2)nc2ccccc12)C(C)C
InChIInChI=1S/C26H30N4O3/c1-16(2)23(26(32)33-3)30-24-20-10-6-7-11-21(20)28-22(29-24)15-27-25(31)19-13-12-17-8-4-5-9-18(17)14-19/h4-11,16,19,23H,12-15H2,1-3H3,(H,27,31)(H,28,29,30)/t19?,23-/m0/s1
InChIKeyDOGFNAPPYDTKQV-BVHINDKJSA-N
XLogP3.66
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[2-[(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)methyl]quinazolin-4-yl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[2-[(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)methyl]quinazolin-4-yl]amino]butanoate (CID 58797238) is methyl (2S)-3-methyl-2-[[2-[(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)methyl]quinazolin-4-yl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[2-[(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)methyl]quinazolin-4-yl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[2-[(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)methyl]quinazolin-4-yl]amino]butanoate is COC(=O)[C@@H](Nc1nc(CNC(=O)C2CCc3ccccc3C2)nc2ccccc12)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[2-[(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)methyl]quinazolin-4-yl]amino]butanoate?
The InChIKey is DOGFNAPPYDTKQV-BVHINDKJSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-16(2)23(26(32)33-3)30-24-20-10-6-7-11-21(20)28-22(29-24)15-27-25(31)19-13-12-17-8-4-5-9-18(17)14-19/h4-11,16,19,23H,12-15H2,1-3H3,(H,27,31)(H,28,29,30)/t19?,23-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[2-[(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)methyl]quinazolin-4-yl]amino]butanoate?
methyl (2S)-3-methyl-2-[[2-[(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)methyl]quinazolin-4-yl]amino]butanoate has a molecular weight of 446.55 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[2-[(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)methyl]quinazolin-4-yl]amino]butanoate is sourced from PubChem (CID 58797238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).