[(2S)-5-amino-1,5-dioxo-1-[[8-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]naphthalen-2-yl]amino]pentan-2-yl]carbamic acid

C26H28N8O5 — CID 67444541

IUPAC[(2S)-5-amino-1,5-dioxo-1-[[8-[(R)-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(O[C@@H](c3ncnc4nc[nH]c34)C3CCCN3)c2c1
InChIInChI=1S/C26H28N8O5/c27-20(35)9-8-18(34-26(37)38)25(36)33-15-7-6-14-3-1-5-19(16(14)11-15)39-23(17-4-2-10-28-17)21-22-24(31-12-29-21)32-13-30-22/h1,3,5-7,11-13,17-18,23,28,34H,2,4,8-10H2,(H2,27,35)(H,33,36)(H,37,38)(H,29,30,31,32)/t17?,18-,23+/m0/s1
InChIKeyANXSXPLQBSIKKT-KICWZURGSA-N
MW532.56 g/mol
LogP2.22
Rot. Bonds10

About [(2S)-5-amino-1,5-dioxo-1-[[8-[(R)-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-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]naphthalen-2-yl]amino]pentan-2-yl]carbamic acid (PubChem CID 67444541) 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-[(R)-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-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]naphthalen-2-yl]amino]pentan-2-yl]carbamic acid
PubChem CID67444541
Molecular FormulaC26H28N8O5
Molecular Weight532.56 g/mol
Exact Mass532.22
IUPAC Name[(2S)-5-amino-1,5-dioxo-1-[[8-[(R)-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(O[C@@H](c3ncnc4nc[nH]c34)C3CCCN3)c2c1
InChIInChI=1S/C26H28N8O5/c27-20(35)9-8-18(34-26(37)38)25(36)33-15-7-6-14-3-1-5-19(16(14)11-15)39-23(17-4-2-10-28-17)21-22-24(31-12-29-21)32-13-30-22/h1,3,5-7,11-13,17-18,23,28,34H,2,4,8-10H2,(H2,27,35)(H,33,36)(H,37,38)(H,29,30,31,32)/t17?,18-,23+/m0/s1
InChIKeyANXSXPLQBSIKKT-KICWZURGSA-N
XLogP2.22
TPSA197.24 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.56
LogP ≤ 52.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze [(2S)-5-amino-1,5-dioxo-1-[[8-[(R)-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-[(R)-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-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]naphthalen-2-yl]amino]pentan-2-yl]carbamic acid (CID 67444541) is [(2S)-5-amino-1,5-dioxo-1-[[8-[(R)-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-[(R)-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-[(R)-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(O[C@@H](c3ncnc4nc[nH]c34)C3CCCN3)c2c1.
What is the InChIKey of [(2S)-5-amino-1,5-dioxo-1-[[8-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]naphthalen-2-yl]amino]pentan-2-yl]carbamic acid?
The InChIKey is ANXSXPLQBSIKKT-KICWZURGSA-N. The full InChI is InChI=1S/C26H28N8O5/c27-20(35)9-8-18(34-26(37)38)25(36)33-15-7-6-14-3-1-5-19(16(14)11-15)39-23(17-4-2-10-28-17)21-22-24(31-12-29-21)32-13-30-22/h1,3,5-7,11-13,17-18,23,28,34H,2,4,8-10H2,(H2,27,35)(H,33,36)(H,37,38)(H,29,30,31,32)/t17?,18-,23+/m0/s1.
What are the key properties of [(2S)-5-amino-1,5-dioxo-1-[[8-[(R)-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-[(R)-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 2.22, 10 rotatable bonds, 6 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-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]naphthalen-2-yl]amino]pentan-2-yl]carbamic acid is sourced from PubChem (CID 67444541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).