ethyl 2-[(2R,4S)-2-[(6-benzamidopurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetate

C26H33N7O5 — CID 11752786

IUPACethyl 2-[(2R,4S)-2-[(6-benzamidopurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetate
SMILESCCOC(=O)CN1C[C@@H](NC(=O)OC(C)(C)C)C[C@@H]1Cn1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C26H33N7O5/c1-5-37-20(34)14-32-12-18(30-25(36)38-26(2,3)4)11-19(32)13-33-16-29-21-22(27-15-28-23(21)33)31-24(35)17-9-7-6-8-10-17/h6-10,15-16,18-19H,5,11-14H2,1-4H3,(H,30,36)(H,27,28,31,35)/t18-,19+/m0/s1
InChIKeyBKHAQPLMDYPFTQ-RBUKOAKNSA-N
MW523.59 g/mol
LogP2.61
Rot. Bonds8

About ethyl 2-[(2R,4S)-2-[(6-benzamidopurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetate

ethyl 2-[(2R,4S)-2-[(6-benzamidopurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetate (PubChem CID 11752786) has the molecular formula C26H33N7O5 and a molecular weight of 523.59 g/mol. Its IUPAC name is ethyl 2-[(2R,4S)-2-[(6-benzamidopurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,4S)-2-[(6-benzamidopurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetate
PubChem CID11752786
Molecular FormulaC26H33N7O5
Molecular Weight523.59 g/mol
Exact Mass523.25
IUPAC Nameethyl 2-[(2R,4S)-2-[(6-benzamidopurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetate
SMILESCCOC(=O)CN1C[C@@H](NC(=O)OC(C)(C)C)C[C@@H]1Cn1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C26H33N7O5/c1-5-37-20(34)14-32-12-18(30-25(36)38-26(2,3)4)11-19(32)13-33-16-29-21-22(27-15-28-23(21)33)31-24(35)17-9-7-6-8-10-17/h6-10,15-16,18-19H,5,11-14H2,1-4H3,(H,30,36)(H,27,28,31,35)/t18-,19+/m0/s1
InChIKeyBKHAQPLMDYPFTQ-RBUKOAKNSA-N
XLogP2.61
TPSA140.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[(2R,4S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
CID 101355005
benzyl N-[9-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]purin-6-yl]carbamate
CID 25003082
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid
CID 10913369
ethyl 2-[6-(benzylamino)purin-9-yl]acetate
CID 172815770
2-[(2R,6R)-2-(6-benzamidopurin-9-yl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]acetate
CID 102368719
tert-butyl (2S)-4-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 172719203
ethyl 2-[(2R,5R)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate
CID 86624144
N-[9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 67717718
N-[9-[(2R,3S,5R)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide
CID 174151359
N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate
CID 163464988
N-[9-[(2R,4S,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10434796

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,4S)-2-[(6-benzamidopurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetate?
The IUPAC name of ethyl 2-[(2R,4S)-2-[(6-benzamidopurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetate (CID 11752786) is ethyl 2-[(2R,4S)-2-[(6-benzamidopurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,4S)-2-[(6-benzamidopurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,4S)-2-[(6-benzamidopurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetate is CCOC(=O)CN1C[C@@H](NC(=O)OC(C)(C)C)C[C@@H]1Cn1cnc2c(NC(=O)c3ccccc3)ncnc21.
What is the InChIKey of ethyl 2-[(2R,4S)-2-[(6-benzamidopurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetate?
The InChIKey is BKHAQPLMDYPFTQ-RBUKOAKNSA-N. The full InChI is InChI=1S/C26H33N7O5/c1-5-37-20(34)14-32-12-18(30-25(36)38-26(2,3)4)11-19(32)13-33-16-29-21-22(27-15-28-23(21)33)31-24(35)17-9-7-6-8-10-17/h6-10,15-16,18-19H,5,11-14H2,1-4H3,(H,30,36)(H,27,28,31,35)/t18-,19+/m0/s1.
What are the key properties of ethyl 2-[(2R,4S)-2-[(6-benzamidopurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetate?
ethyl 2-[(2R,4S)-2-[(6-benzamidopurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetate has a molecular weight of 523.59 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,4S)-2-[(6-benzamidopurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetate is sourced from PubChem (CID 11752786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).