tert-butyl N-[(2S)-5-amino-1,5-dioxo-1-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentan-2-yl]carbamate

C30H36N8O5 — CID 70245858

IUPACtert-butyl N-[(2S)-5-amino-1,5-dioxo-1-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)Nc1ccc2cccc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2c1
InChIInChI=1S/C30H36N8O5/c1-30(2,3)43-29(41)37-22(11-12-24(31)39)28(40)36-19-10-9-18-6-4-8-23(21(18)14-19)42-15-20-7-5-13-38(20)27-25-26(33-16-32-25)34-17-35-27/h4,6,8-10,14,16-17,20,22H,5,7,11-13,15H2,1-3H3,(H2,31,39)(H,36,40)(H,37,41)(H,32,33,34,35)/t20-,22+/m1/s1
InChIKeyJKQCMHASHOFYFD-IRLDBZIGSA-N
MW588.67 g/mol
LogP3.65
Rot. Bonds10

About tert-butyl N-[(2S)-5-amino-1,5-dioxo-1-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentan-2-yl]carbamate

tert-butyl N-[(2S)-5-amino-1,5-dioxo-1-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentan-2-yl]carbamate (PubChem CID 70245858) has the molecular formula C30H36N8O5 and a molecular weight of 588.67 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-amino-1,5-dioxo-1-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-amino-1,5-dioxo-1-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentan-2-yl]carbamate
PubChem CID70245858
Molecular FormulaC30H36N8O5
Molecular Weight588.67 g/mol
Exact Mass588.28
IUPAC Nametert-butyl N-[(2S)-5-amino-1,5-dioxo-1-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)Nc1ccc2cccc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2c1
InChIInChI=1S/C30H36N8O5/c1-30(2,3)43-29(41)37-22(11-12-24(31)39)28(40)36-19-10-9-18-6-4-8-23(21(18)14-19)42-15-20-7-5-13-38(20)27-25-26(33-16-32-25)34-17-35-27/h4,6,8-10,14,16-17,20,22H,5,7,11-13,15H2,1-3H3,(H2,31,39)(H,36,40)(H,37,41)(H,32,33,34,35)/t20-,22+/m1/s1
InChIKeyJKQCMHASHOFYFD-IRLDBZIGSA-N
XLogP3.65
TPSA177.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.67
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(2S)-5-amino-1,5-dioxo-1-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-amino-1,5-dioxo-1-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5-amino-1,5-dioxo-1-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentan-2-yl]carbamate (CID 70245858) is tert-butyl N-[(2S)-5-amino-1,5-dioxo-1-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-amino-1,5-dioxo-1-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-amino-1,5-dioxo-1-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)Nc1ccc2cccc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2c1.
What is the InChIKey of tert-butyl N-[(2S)-5-amino-1,5-dioxo-1-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentan-2-yl]carbamate?
The InChIKey is JKQCMHASHOFYFD-IRLDBZIGSA-N. The full InChI is InChI=1S/C30H36N8O5/c1-30(2,3)43-29(41)37-22(11-12-24(31)39)28(40)36-19-10-9-18-6-4-8-23(21(18)14-19)42-15-20-7-5-13-38(20)27-25-26(33-16-32-25)34-17-35-27/h4,6,8-10,14,16-17,20,22H,5,7,11-13,15H2,1-3H3,(H2,31,39)(H,36,40)(H,37,41)(H,32,33,34,35)/t20-,22+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-5-amino-1,5-dioxo-1-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentan-2-yl]carbamate?
tert-butyl N-[(2S)-5-amino-1,5-dioxo-1-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentan-2-yl]carbamate has a molecular weight of 588.67 g/mol, XLogP of 3.65, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-amino-1,5-dioxo-1-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 70245858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).