2-[[4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carbonyl]amino]butanoic acid

C29H34N8O4 — CID 67448234

IUPAC2-[[4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)N1CCN(c2ccc3cccc(OC[C@H]4CCCN4c4ncnc5nc[nH]c45)c3c2)CC1)C(=O)O
InChIInChI=1S/C29H34N8O4/c1-2-23(28(38)39)34-29(40)36-13-11-35(12-14-36)20-9-8-19-5-3-7-24(22(19)15-20)41-16-21-6-4-10-37(21)27-25-26(31-17-30-25)32-18-33-27/h3,5,7-9,15,17-18,21,23H,2,4,6,10-14,16H2,1H3,(H,34,40)(H,38,39)(H,30,31,32,33)/t21-,23?/m1/s1
InChIKeyNYBURWMZRCRYEX-FKHAVUOCSA-N
MW558.64 g/mol
LogP3.25
Rot. Bonds8

About 2-[[4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carbonyl]amino]butanoic acid

2-[[4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carbonyl]amino]butanoic acid (PubChem CID 67448234) has the molecular formula C29H34N8O4 and a molecular weight of 558.64 g/mol. Its IUPAC name is 2-[[4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carbonyl]amino]butanoic acid
PubChem CID67448234
Molecular FormulaC29H34N8O4
Molecular Weight558.64 g/mol
Exact Mass558.27
IUPAC Name2-[[4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)N1CCN(c2ccc3cccc(OC[C@H]4CCCN4c4ncnc5nc[nH]c45)c3c2)CC1)C(=O)O
InChIInChI=1S/C29H34N8O4/c1-2-23(28(38)39)34-29(40)36-13-11-35(12-14-36)20-9-8-19-5-3-7-24(22(19)15-20)41-16-21-6-4-10-37(21)27-25-26(31-17-30-25)32-18-33-27/h3,5,7-9,15,17-18,21,23H,2,4,6,10-14,16H2,1H3,(H,34,40)(H,38,39)(H,30,31,32,33)/t21-,23?/m1/s1
InChIKeyNYBURWMZRCRYEX-FKHAVUOCSA-N
XLogP3.25
TPSA139.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 2-[[4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carbonyl]amino]butanoic acid (CID 67448234) is 2-[[4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-[[4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-[[4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carbonyl]amino]butanoic acid is CCC(NC(=O)N1CCN(c2ccc3cccc(OC[C@H]4CCCN4c4ncnc5nc[nH]c45)c3c2)CC1)C(=O)O.
What is the InChIKey of 2-[[4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carbonyl]amino]butanoic acid?
The InChIKey is NYBURWMZRCRYEX-FKHAVUOCSA-N. The full InChI is InChI=1S/C29H34N8O4/c1-2-23(28(38)39)34-29(40)36-13-11-35(12-14-36)20-9-8-19-5-3-7-24(22(19)15-20)41-16-21-6-4-10-37(21)27-25-26(31-17-30-25)32-18-33-27/h3,5,7-9,15,17-18,21,23H,2,4,6,10-14,16H2,1H3,(H,34,40)(H,38,39)(H,30,31,32,33)/t21-,23?/m1/s1.
What are the key properties of 2-[[4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carbonyl]amino]butanoic acid?
2-[[4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carbonyl]amino]butanoic acid has a molecular weight of 558.64 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 67448234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).