[(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]carbamic acid

C26H28N8O5 — CID 67444539

IUPAC[(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]carbamic acid
SMILESNC(=O)CC[C@H](NC(=O)O)C(=O)Nc1ccc2cccc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2c1
InChIInChI=1S/C26H28N8O5/c27-21(35)9-8-19(33-26(37)38)25(36)32-16-7-6-15-3-1-5-20(18(15)11-16)39-12-17-4-2-10-34(17)24-22-23(29-13-28-22)30-14-31-24/h1,3,5-7,11,13-14,17,19,33H,2,4,8-10,12H2,(H2,27,35)(H,32,36)(H,37,38)(H,28,29,30,31)/t17-,19+/m1/s1
InChIKeyWPTNCXPWKZERPS-MJGOQNOKSA-N
MW532.56 g/mol
LogP2.39
Rot. Bonds10

About [(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]carbamic acid

[(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]carbamic acid (PubChem CID 67444539) has the molecular formula C26H28N8O5 and a molecular weight of 532.56 g/mol. Its IUPAC name is [(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]carbamic acid.

Molecular Properties

Compound Name[(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]carbamic acid
PubChem CID67444539
Molecular FormulaC26H28N8O5
Molecular Weight532.56 g/mol
Exact Mass532.22
IUPAC Name[(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]carbamic acid
SMILESNC(=O)CC[C@H](NC(=O)O)C(=O)Nc1ccc2cccc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2c1
InChIInChI=1S/C26H28N8O5/c27-21(35)9-8-19(33-26(37)38)25(36)32-16-7-6-15-3-1-5-20(18(15)11-16)39-12-17-4-2-10-34(17)24-22-23(29-13-28-22)30-14-31-24/h1,3,5-7,11,13-14,17,19,33H,2,4,8-10,12H2,(H2,27,35)(H,32,36)(H,37,38)(H,28,29,30,31)/t17-,19+/m1/s1
InChIKeyWPTNCXPWKZERPS-MJGOQNOKSA-N
XLogP2.39
TPSA188.45 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.56
LogP ≤ 52.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze [(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]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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]carbamic acid?
The IUPAC name of [(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]carbamic acid (CID 67444539) is [(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]carbamic acid.
What is the SMILES notation for [(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]carbamic acid?
The canonical SMILES for [(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]carbamic acid is NC(=O)CC[C@H](NC(=O)O)C(=O)Nc1ccc2cccc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2c1.
What is the InChIKey of [(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]carbamic acid?
The InChIKey is WPTNCXPWKZERPS-MJGOQNOKSA-N. The full InChI is InChI=1S/C26H28N8O5/c27-21(35)9-8-19(33-26(37)38)25(36)32-16-7-6-15-3-1-5-20(18(15)11-16)39-12-17-4-2-10-34(17)24-22-23(29-13-28-22)30-14-31-24/h1,3,5-7,11,13-14,17,19,33H,2,4,8-10,12H2,(H2,27,35)(H,32,36)(H,37,38)(H,28,29,30,31)/t17-,19+/m1/s1.
What are the key properties of [(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]carbamic acid?
[(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]carbamic acid has a molecular weight of 532.56 g/mol, XLogP of 2.39, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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]carbamic acid is sourced from PubChem (CID 67444539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).