tert-butyl (3S)-3-(2-amino-2-oxoethyl)-4-oxo-5-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]pentanoate

C31H36N6O5 — CID 58483840

IUPACtert-butyl (3S)-3-(2-amino-2-oxoethyl)-4-oxo-5-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]pentanoate
SMILESCC(C)(C)OC(=O)C[C@H](CC(N)=O)C(=O)Cc1ccc2cccc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2c1
InChIInChI=1S/C31H36N6O5/c1-31(2,3)42-27(40)15-21(14-26(32)39)24(38)13-19-9-10-20-6-4-8-25(23(20)12-19)41-16-22-7-5-11-37(22)30-28-29(34-17-33-28)35-18-36-30/h4,6,8-10,12,17-18,21-22H,5,7,11,13-16H2,1-3H3,(H2,32,39)(H,33,34,35,36)/t21-,22+/m0/s1
InChIKeyTYZDYEDQYFBYIK-FCHUYYIVSA-N
MW572.67 g/mol
LogP3.89
Rot. Bonds11

About tert-butyl (3S)-3-(2-amino-2-oxoethyl)-4-oxo-5-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]pentanoate

tert-butyl (3S)-3-(2-amino-2-oxoethyl)-4-oxo-5-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]pentanoate (PubChem CID 58483840) has the molecular formula C31H36N6O5 and a molecular weight of 572.67 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2-amino-2-oxoethyl)-4-oxo-5-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]pentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2-amino-2-oxoethyl)-4-oxo-5-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]pentanoate
PubChem CID58483840
Molecular FormulaC31H36N6O5
Molecular Weight572.67 g/mol
Exact Mass572.27
IUPAC Nametert-butyl (3S)-3-(2-amino-2-oxoethyl)-4-oxo-5-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]pentanoate
SMILESCC(C)(C)OC(=O)C[C@H](CC(N)=O)C(=O)Cc1ccc2cccc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2c1
InChIInChI=1S/C31H36N6O5/c1-31(2,3)42-27(40)15-21(14-26(32)39)24(38)13-19-9-10-20-6-4-8-25(23(20)12-19)41-16-22-7-5-11-37(22)30-28-29(34-17-33-28)35-18-36-30/h4,6,8-10,12,17-18,21-22H,5,7,11,13-16H2,1-3H3,(H2,32,39)(H,33,34,35,36)/t21-,22+/m0/s1
InChIKeyTYZDYEDQYFBYIK-FCHUYYIVSA-N
XLogP3.89
TPSA153.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.67
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2-amino-2-oxoethyl)-4-oxo-5-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]pentanoate?
The IUPAC name of tert-butyl (3S)-3-(2-amino-2-oxoethyl)-4-oxo-5-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]pentanoate (CID 58483840) is tert-butyl (3S)-3-(2-amino-2-oxoethyl)-4-oxo-5-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]pentanoate.
What is the SMILES notation for tert-butyl (3S)-3-(2-amino-2-oxoethyl)-4-oxo-5-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]pentanoate?
The canonical SMILES for tert-butyl (3S)-3-(2-amino-2-oxoethyl)-4-oxo-5-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]pentanoate is CC(C)(C)OC(=O)C[C@H](CC(N)=O)C(=O)Cc1ccc2cccc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2c1.
What is the InChIKey of tert-butyl (3S)-3-(2-amino-2-oxoethyl)-4-oxo-5-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]pentanoate?
The InChIKey is TYZDYEDQYFBYIK-FCHUYYIVSA-N. The full InChI is InChI=1S/C31H36N6O5/c1-31(2,3)42-27(40)15-21(14-26(32)39)24(38)13-19-9-10-20-6-4-8-25(23(20)12-19)41-16-22-7-5-11-37(22)30-28-29(34-17-33-28)35-18-36-30/h4,6,8-10,12,17-18,21-22H,5,7,11,13-16H2,1-3H3,(H2,32,39)(H,33,34,35,36)/t21-,22+/m0/s1.
What are the key properties of tert-butyl (3S)-3-(2-amino-2-oxoethyl)-4-oxo-5-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]pentanoate?
tert-butyl (3S)-3-(2-amino-2-oxoethyl)-4-oxo-5-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]pentanoate has a molecular weight of 572.67 g/mol, XLogP of 3.89, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2-amino-2-oxoethyl)-4-oxo-5-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]pentanoate is sourced from PubChem (CID 58483840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).