methyl (2S)-2-[[2-[[(2-cyclopentyl-2-phenylacetyl)amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate

C28H34N4O3 — CID 58797131

IUPACmethyl (2S)-2-[[2-[[(2-cyclopentyl-2-phenylacetyl)amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](Nc1nc(CNC(=O)C(c2ccccc2)C2CCCC2)nc2ccccc12)C(C)C
InChIInChI=1S/C28H34N4O3/c1-18(2)25(28(34)35-3)32-26-21-15-9-10-16-22(21)30-23(31-26)17-29-27(33)24(20-13-7-8-14-20)19-11-5-4-6-12-19/h4-6,9-12,15-16,18,20,24-25H,7-8,13-14,17H2,1-3H3,(H,29,33)(H,30,31,32)/t24?,25-/m0/s1
InChIKeyVXDJSRYFVHEWQL-BBMPLOMVSA-N
MW474.61 g/mol
LogP4.83
Rot. Bonds9

About methyl (2S)-2-[[2-[[(2-cyclopentyl-2-phenylacetyl)amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate

methyl (2S)-2-[[2-[[(2-cyclopentyl-2-phenylacetyl)amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate (PubChem CID 58797131) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[(2-cyclopentyl-2-phenylacetyl)amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[[(2-cyclopentyl-2-phenylacetyl)amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
PubChem CID58797131
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Namemethyl (2S)-2-[[2-[[(2-cyclopentyl-2-phenylacetyl)amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](Nc1nc(CNC(=O)C(c2ccccc2)C2CCCC2)nc2ccccc12)C(C)C
InChIInChI=1S/C28H34N4O3/c1-18(2)25(28(34)35-3)32-26-21-15-9-10-16-22(21)30-23(31-26)17-29-27(33)24(20-13-7-8-14-20)19-11-5-4-6-12-19/h4-6,9-12,15-16,18,20,24-25H,7-8,13-14,17H2,1-3H3,(H,29,33)(H,30,31,32)/t24?,25-/m0/s1
InChIKeyVXDJSRYFVHEWQL-BBMPLOMVSA-N
XLogP4.83
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[(2-cyclopentyl-2-phenylacetyl)amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-[[(2-cyclopentyl-2-phenylacetyl)amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate (CID 58797131) is methyl (2S)-2-[[2-[[(2-cyclopentyl-2-phenylacetyl)amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[[(2-cyclopentyl-2-phenylacetyl)amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-[[(2-cyclopentyl-2-phenylacetyl)amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate is COC(=O)[C@@H](Nc1nc(CNC(=O)C(c2ccccc2)C2CCCC2)nc2ccccc12)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-[[(2-cyclopentyl-2-phenylacetyl)amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The InChIKey is VXDJSRYFVHEWQL-BBMPLOMVSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-18(2)25(28(34)35-3)32-26-21-15-9-10-16-22(21)30-23(31-26)17-29-27(33)24(20-13-7-8-14-20)19-11-5-4-6-12-19/h4-6,9-12,15-16,18,20,24-25H,7-8,13-14,17H2,1-3H3,(H,29,33)(H,30,31,32)/t24?,25-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[[(2-cyclopentyl-2-phenylacetyl)amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-[[(2-cyclopentyl-2-phenylacetyl)amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate has a molecular weight of 474.61 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[[(2-cyclopentyl-2-phenylacetyl)amino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 58797131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).