methyl (2S)-3-methyl-2-[[2-[[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate

C29H45N5O2 — CID 58809371

IUPACmethyl (2S)-3-methyl-2-[[2-[[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
SMILESCCC(C)(C)C1CCC(N2CCN(Cc3nc(N[C@H](C(=O)OC)C(C)C)c4ccccc4n3)CC2)C1
InChIInChI=1S/C29H45N5O2/c1-7-29(4,5)21-12-13-22(18-21)34-16-14-33(15-17-34)19-25-30-24-11-9-8-10-23(24)27(31-25)32-26(20(2)3)28(35)36-6/h8-11,20-22,26H,7,12-19H2,1-6H3,(H,30,31,32)/t21?,22?,26-/m0/s1
InChIKeyYRWFFJUYMHOYEB-LUFKIMSYSA-N
MW495.71 g/mol
LogP4.96
Rot. Bonds9

About methyl (2S)-3-methyl-2-[[2-[[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate

methyl (2S)-3-methyl-2-[[2-[[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate (PubChem CID 58809371) has the molecular formula C29H45N5O2 and a molecular weight of 495.71 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[2-[[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[2-[[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
PubChem CID58809371
Molecular FormulaC29H45N5O2
Molecular Weight495.71 g/mol
Exact Mass495.36
IUPAC Namemethyl (2S)-3-methyl-2-[[2-[[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
SMILESCCC(C)(C)C1CCC(N2CCN(Cc3nc(N[C@H](C(=O)OC)C(C)C)c4ccccc4n3)CC2)C1
InChIInChI=1S/C29H45N5O2/c1-7-29(4,5)21-12-13-22(18-21)34-16-14-33(15-17-34)19-25-30-24-11-9-8-10-23(24)27(31-25)32-26(20(2)3)28(35)36-6/h8-11,20-22,26H,7,12-19H2,1-6H3,(H,30,31,32)/t21?,22?,26-/m0/s1
InChIKeyYRWFFJUYMHOYEB-LUFKIMSYSA-N
XLogP4.96
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.71
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S)-2-[[2-[(4-cyclopentylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809097
methyl (2S)-3-methyl-2-[[2-[[4-(3-methylcyclohexyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58808843
methyl (2S)-3-methyl-2-[[2-[[4-(thian-4-yl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58809127
methyl (2S)-2-[[2-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809267
methyl (2S)-3-methyl-2-[[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 90978264
methyl (2S)-2-[[2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809739
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-(3-phenylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58808957
methyl (2S)-2-[[2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809167
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)-3-methyl-2-[[2-[[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58809072
methyl (2S)-3-methyl-2-[[2-[[4-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58809131

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[2-[[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[2-[[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate (CID 58809371) is methyl (2S)-3-methyl-2-[[2-[[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[2-[[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[2-[[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate is CCC(C)(C)C1CCC(N2CCN(Cc3nc(N[C@H](C(=O)OC)C(C)C)c4ccccc4n3)CC2)C1.
What is the InChIKey of methyl (2S)-3-methyl-2-[[2-[[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
The InChIKey is YRWFFJUYMHOYEB-LUFKIMSYSA-N. The full InChI is InChI=1S/C29H45N5O2/c1-7-29(4,5)21-12-13-22(18-21)34-16-14-33(15-17-34)19-25-30-24-11-9-8-10-23(24)27(31-25)32-26(20(2)3)28(35)36-6/h8-11,20-22,26H,7,12-19H2,1-6H3,(H,30,31,32)/t21?,22?,26-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[2-[[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
methyl (2S)-3-methyl-2-[[2-[[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate has a molecular weight of 495.71 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[2-[[4-[3-(2-methylbutan-2-yl)cyclopentyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate is sourced from PubChem (CID 58809371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).