cyclopentyl (2S)-3-[3-(6-amino-8-bromopurin-9-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C24H29BrN6O4 — CID 68700655

IUPACcyclopentyl (2S)-3-[3-(6-amino-8-bromopurin-9-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccc(-n2c(Br)nc3c(N)ncnc32)c1)C(=O)OC1CCCC1
InChIInChI=1S/C24H29BrN6O4/c1-24(2,3)35-23(33)29-17(21(32)34-16-9-4-5-10-16)12-14-7-6-8-15(11-14)31-20-18(30-22(31)25)19(26)27-13-28-20/h6-8,11,13,16-17H,4-5,9-10,12H2,1-3H3,(H,29,33)(H2,26,27,28)/t17-/m0/s1
InChIKeyBINVWUWGAIOENI-KRWDZBQOSA-N
MW545.44 g/mol
LogP4.08
Rot. Bonds6

About cyclopentyl (2S)-3-[3-(6-amino-8-bromopurin-9-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

cyclopentyl (2S)-3-[3-(6-amino-8-bromopurin-9-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 68700655) has the molecular formula C24H29BrN6O4 and a molecular weight of 545.44 g/mol. Its IUPAC name is cyclopentyl (2S)-3-[3-(6-amino-8-bromopurin-9-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-3-[3-(6-amino-8-bromopurin-9-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID68700655
Molecular FormulaC24H29BrN6O4
Molecular Weight545.44 g/mol
Exact Mass544.14
IUPAC Namecyclopentyl (2S)-3-[3-(6-amino-8-bromopurin-9-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccc(-n2c(Br)nc3c(N)ncnc32)c1)C(=O)OC1CCCC1
InChIInChI=1S/C24H29BrN6O4/c1-24(2,3)35-23(33)29-17(21(32)34-16-9-4-5-10-16)12-14-7-6-8-15(11-14)31-20-18(30-22(31)25)19(26)27-13-28-20/h6-8,11,13,16-17H,4-5,9-10,12H2,1-3H3,(H,29,33)(H2,26,27,28)/t17-/m0/s1
InChIKeyBINVWUWGAIOENI-KRWDZBQOSA-N
XLogP4.08
TPSA134.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.44
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

cyclopentyl 2-acetamido-3-(6-amino-8-bromopurin-9-yl)propanoate
CID 59186889
(2S)-3-(6-amino-8-bromopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 90791246
cyclopentyl (2S)-3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 87542878
tert-butyl 4-[3-cyclopentyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate
CID 122538742
tert-butyl 4-[(2S)-3-cyclopentyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate
CID 122538743
cyclopentyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138108432
cyclopentyl 2-[(3-aminophenyl)methoxycarbonylamino]-3-phenylpropanoate
CID 67052665
tert-butyl N-[1-amino-3-(3-bromophenyl)-1-oxopropan-2-yl]carbamate
CID 12831198
1-O-cyclopentyl 5-O-[(4-methoxyphenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 57128737
benzyl (2S)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 155724687
cyclopentyl 4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 68700756
5-cyclopentyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 68967684

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-3-[3-(6-amino-8-bromopurin-9-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of cyclopentyl (2S)-3-[3-(6-amino-8-bromopurin-9-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 68700655) is cyclopentyl (2S)-3-[3-(6-amino-8-bromopurin-9-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for cyclopentyl (2S)-3-[3-(6-amino-8-bromopurin-9-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for cyclopentyl (2S)-3-[3-(6-amino-8-bromopurin-9-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@@H](Cc1cccc(-n2c(Br)nc3c(N)ncnc32)c1)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl (2S)-3-[3-(6-amino-8-bromopurin-9-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is BINVWUWGAIOENI-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H29BrN6O4/c1-24(2,3)35-23(33)29-17(21(32)34-16-9-4-5-10-16)12-14-7-6-8-15(11-14)31-20-18(30-22(31)25)19(26)27-13-28-20/h6-8,11,13,16-17H,4-5,9-10,12H2,1-3H3,(H,29,33)(H2,26,27,28)/t17-/m0/s1.
What are the key properties of cyclopentyl (2S)-3-[3-(6-amino-8-bromopurin-9-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
cyclopentyl (2S)-3-[3-(6-amino-8-bromopurin-9-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 545.44 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-3-[3-(6-amino-8-bromopurin-9-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 68700655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).