methyl (2S)-3-methyl-2-[[2-[[4-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate

C28H36N6O3 — CID 58809131

IUPACmethyl (2S)-3-methyl-2-[[2-[[4-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
SMILESCOC(=O)[C@@H](Nc1nc(CN2CCN(C(=O)N[C@H](C)c3ccccc3)CC2)nc2ccccc12)C(C)C
InChIInChI=1S/C28H36N6O3/c1-19(2)25(27(35)37-4)32-26-22-12-8-9-13-23(22)30-24(31-26)18-33-14-16-34(17-15-33)28(36)29-20(3)21-10-6-5-7-11-21/h5-13,19-20,25H,14-18H2,1-4H3,(H,29,36)(H,30,31,32)/t20-,25+/m1/s1
InChIKeyPTITUCASKWZJGZ-NLFFAJNJSA-N
MW504.64 g/mol
LogP3.83
Rot. Bonds8

About methyl (2S)-3-methyl-2-[[2-[[4-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate

methyl (2S)-3-methyl-2-[[2-[[4-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate (PubChem CID 58809131) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[2-[[4-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[2-[[4-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
PubChem CID58809131
Molecular FormulaC28H36N6O3
Molecular Weight504.64 g/mol
Exact Mass504.28
IUPAC Namemethyl (2S)-3-methyl-2-[[2-[[4-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
SMILESCOC(=O)[C@@H](Nc1nc(CN2CCN(C(=O)N[C@H](C)c3ccccc3)CC2)nc2ccccc12)C(C)C
InChIInChI=1S/C28H36N6O3/c1-19(2)25(27(35)37-4)32-26-22-12-8-9-13-23(22)30-24(31-26)18-33-14-16-34(17-15-33)28(36)29-20(3)21-10-6-5-7-11-21/h5-13,19-20,25H,14-18H2,1-4H3,(H,29,36)(H,30,31,32)/t20-,25+/m1/s1
InChIKeyPTITUCASKWZJGZ-NLFFAJNJSA-N
XLogP3.83
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S)-3-methyl-2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58809285
methyl (2S)-3-methyl-2-[[2-[[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58809072
methyl (2S)-2-[[2-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809267
methyl (2S)-2-[[2-[[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809385
methyl (2S)-2-[[2-[[4-[(5-chloro-2-methoxyphenyl)carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809730
methyl (2S)-3-methyl-2-[[2-[[4-(3-phenylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58808957
methyl (2S)-2-[[2-[(4-cyclopentylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809097
methyl (2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58809476
methyl (2S)-3-methyl-2-[[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 90978264
(2S)-2-[[2-[(4-acetylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808976
methyl (2S)-2-[[2-[[4-[[2-(3-methoxy-3-oxopropyl)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809190
methyl (2S)-3-methyl-2-[[2-[[4-(thian-4-yl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58809127

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[2-[[4-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[2-[[4-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate (CID 58809131) is methyl (2S)-3-methyl-2-[[2-[[4-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[2-[[4-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[2-[[4-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate is COC(=O)[C@@H](Nc1nc(CN2CCN(C(=O)N[C@H](C)c3ccccc3)CC2)nc2ccccc12)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[2-[[4-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
The InChIKey is PTITUCASKWZJGZ-NLFFAJNJSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-19(2)25(27(35)37-4)32-26-22-12-8-9-13-23(22)30-24(31-26)18-33-14-16-34(17-15-33)28(36)29-20(3)21-10-6-5-7-11-21/h5-13,19-20,25H,14-18H2,1-4H3,(H,29,36)(H,30,31,32)/t20-,25+/m1/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[2-[[4-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
methyl (2S)-3-methyl-2-[[2-[[4-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate has a molecular weight of 504.64 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[2-[[4-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate is sourced from PubChem (CID 58809131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).