2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid

C26H32N6O7 — CID 160752179

IUPAC2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)CCCCN(CC(=O)O)C(=O)Cn1cnc2c(NC(=O)OCc3ccccc3)ncnc21
InChIInChI=1S/C26H32N6O7/c1-26(2,3)39-21(36)11-7-8-12-31(14-20(34)35)19(33)13-32-17-29-22-23(27-16-28-24(22)32)30-25(37)38-15-18-9-5-4-6-10-18/h4-6,9-10,16-17H,7-8,11-15H2,1-3H3,(H,34,35)(H,27,28,30,37)
InChIKeyWZGAYUKMJGFBMV-UHFFFAOYSA-N
MW540.58 g/mol
LogP3.00
Rot. Bonds12

About 2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid

2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid (PubChem CID 160752179) has the molecular formula C26H32N6O7 and a molecular weight of 540.58 g/mol. Its IUPAC name is 2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid
PubChem CID160752179
Molecular FormulaC26H32N6O7
Molecular Weight540.58 g/mol
Exact Mass540.23
IUPAC Name2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)CCCCN(CC(=O)O)C(=O)Cn1cnc2c(NC(=O)OCc3ccccc3)ncnc21
InChIInChI=1S/C26H32N6O7/c1-26(2,3)39-21(36)11-7-8-12-31(14-20(34)35)19(33)13-32-17-29-22-23(27-16-28-24(22)32)30-25(37)38-15-18-9-5-4-6-10-18/h4-6,9-10,16-17H,7-8,11-15H2,1-3H3,(H,34,35)(H,27,28,30,37)
InChIKeyWZGAYUKMJGFBMV-UHFFFAOYSA-N
XLogP3.00
TPSA165.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.58
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]acetic acid;2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid
CID 160752178
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid
CID 10913369
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-[4-(phenylmethoxycarbonylamino)pyrazolo[3,4-d]pyrimidin-2-yl]acetyl]amino]acetic acid
CID 11989207
benzyl N-[9-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]purin-6-yl]carbamate
CID 25003082
2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid
CID 21106019
tert-butyl 2-[[2-[2-[2-[bis(phenylmethoxycarbonylamino)methylideneamino]ethylamino]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetate
CID 118066461
2-[[2-(2-amino-6-benzylsulfanylpurin-9-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
CID 15374390
tert-butyl 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-[2-[6-[(4-methoxybenzoyl)amino]purin-9-yl]acetyl]amino]acetate
CID 10723445
ethyl 2-[6-(benzylamino)purin-9-yl]acetate
CID 172815770
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
2-[[(2S)-2-[[2-[[(2S)-2-amino-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetyl]amino]-4-[6-(phenylmethoxycarbonylamino)purin-9-yl]butanoyl]amino]acetic acid
CID 10533522
2-[6-(phenylmethoxycarbonylamino)-2-[[(4Z)-4-phenylmethoxycarbonyliminopentyl]amino]purin-9-yl]acetic acid
CID 58354116

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid (CID 160752179) is 2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid is CC(C)(C)OC(=O)CCCCN(CC(=O)O)C(=O)Cn1cnc2c(NC(=O)OCc3ccccc3)ncnc21.
What is the InChIKey of 2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid?
The InChIKey is WZGAYUKMJGFBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O7/c1-26(2,3)39-21(36)11-7-8-12-31(14-20(34)35)19(33)13-32-17-29-22-23(27-16-28-24(22)32)30-25(37)38-15-18-9-5-4-6-10-18/h4-6,9-10,16-17H,7-8,11-15H2,1-3H3,(H,34,35)(H,27,28,30,37).
What are the key properties of 2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid?
2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid has a molecular weight of 540.58 g/mol, XLogP of 3.00, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 160752179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).