methyl (4S)-4-(2-amino-6-chloropurin-9-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylate

C18H26ClN7O4 — CID 101135456

IUPACmethyl (4S)-4-(2-amino-6-chloropurin-9-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1C[C@H](n2cnc3c(Cl)nc(N)nc32)CN1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H26ClN7O4/c1-18(2,3)30-17(28)21-5-6-25-8-10(7-11(25)15(27)29-4)26-9-22-12-13(19)23-16(20)24-14(12)26/h9-11H,5-8H2,1-4H3,(H,21,28)(H2,20,23,24)/t10-,11?/m0/s1
InChIKeyIGEMIBSKGYPGHH-VUWPPUDQSA-N
MW439.90 g/mol
LogP1.38
Rot. Bonds5

About methyl (4S)-4-(2-amino-6-chloropurin-9-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylate

methyl (4S)-4-(2-amino-6-chloropurin-9-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylate (PubChem CID 101135456) has the molecular formula C18H26ClN7O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is methyl (4S)-4-(2-amino-6-chloropurin-9-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(2-amino-6-chloropurin-9-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylate
PubChem CID101135456
Molecular FormulaC18H26ClN7O4
Molecular Weight439.90 g/mol
Exact Mass439.17
IUPAC Namemethyl (4S)-4-(2-amino-6-chloropurin-9-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1C[C@H](n2cnc3c(Cl)nc(N)nc32)CN1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H26ClN7O4/c1-18(2,3)30-17(28)21-5-6-25-8-10(7-11(25)15(27)29-4)26-9-22-12-13(19)23-16(20)24-14(12)26/h9-11H,5-8H2,1-4H3,(H,21,28)(H2,20,23,24)/t10-,11?/m0/s1
InChIKeyIGEMIBSKGYPGHH-VUWPPUDQSA-N
XLogP1.38
TPSA137.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl 4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylate
CID 72979082
2-[(2R,4S)-2-[(2-amino-6-chloropurin-9-yl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
CID 101355005
[(1R,4S)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methyl methyl carbonate
CID 10914291
(2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-7-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid
CID 135404816
methyl (2S,4S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylate
CID 11430159
tert-butyl N-[(2R)-2-[[2-(2-amino-6-chloropurin-9-yl)acetyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate
CID 46910444
6-chloro-9-[(2R,3S,5S)-3-fluoro-5-(methoxymethyl)oxolan-2-yl]purin-2-amine
CID 157481139
cis-ethyl (1R,4R)-4-(2-amino-6-chloropurin-9-yl)-2,2-diethoxycyclobutane-1-carboxylate
CID 10548027
[(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 134235475
tert-butyl 3-(6-chloro-2-methylpurin-9-yl)piperidine-1-carboxylate
CID 144937286
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pyrrolidine-1,2-dicarboxylate
CID 135503955
methyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]morpholine-3-carboxylate
CID 170994682

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(2-amino-6-chloropurin-9-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (4S)-4-(2-amino-6-chloropurin-9-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylate (CID 101135456) is methyl (4S)-4-(2-amino-6-chloropurin-9-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (4S)-4-(2-amino-6-chloropurin-9-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (4S)-4-(2-amino-6-chloropurin-9-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylate is COC(=O)C1C[C@H](n2cnc3c(Cl)nc(N)nc32)CN1CCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl (4S)-4-(2-amino-6-chloropurin-9-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylate?
The InChIKey is IGEMIBSKGYPGHH-VUWPPUDQSA-N. The full InChI is InChI=1S/C18H26ClN7O4/c1-18(2,3)30-17(28)21-5-6-25-8-10(7-11(25)15(27)29-4)26-9-22-12-13(19)23-16(20)24-14(12)26/h9-11H,5-8H2,1-4H3,(H,21,28)(H2,20,23,24)/t10-,11?/m0/s1.
What are the key properties of methyl (4S)-4-(2-amino-6-chloropurin-9-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylate?
methyl (4S)-4-(2-amino-6-chloropurin-9-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylate has a molecular weight of 439.90 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(2-amino-6-chloropurin-9-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 101135456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).