1-[9-[(2S)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-3-phenylmethoxypropyl]purin-6-yl]piperidine-4-carboxylic acid

C26H32N6O6 — CID 174413053

IUPAC1-[9-[(2S)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-3-phenylmethoxypropyl]purin-6-yl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)C(C(=O)OCc1ccccc1)C(N)n1cnc2c(N3CCC(C(=O)O)CC3)ncnc21
InChIInChI=1S/C26H32N6O6/c1-26(2,3)38-25(36)18(24(35)37-13-16-7-5-4-6-8-16)20(27)32-15-30-19-21(28-14-29-22(19)32)31-11-9-17(10-12-31)23(33)34/h4-8,14-15,17-18,20H,9-13,27H2,1-3H3,(H,33,34)
InChIKeyYXBCDHUPUSOOKC-UHFFFAOYSA-N
MW524.58 g/mol
LogP2.29
Rot. Bonds8

About 1-[9-[(2S)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-3-phenylmethoxypropyl]purin-6-yl]piperidine-4-carboxylic acid

1-[9-[(2S)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-3-phenylmethoxypropyl]purin-6-yl]piperidine-4-carboxylic acid (PubChem CID 174413053) has the molecular formula C26H32N6O6 and a molecular weight of 524.58 g/mol. Its IUPAC name is 1-[9-[(2S)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-3-phenylmethoxypropyl]purin-6-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[9-[(2S)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-3-phenylmethoxypropyl]purin-6-yl]piperidine-4-carboxylic acid
PubChem CID174413053
Molecular FormulaC26H32N6O6
Molecular Weight524.58 g/mol
Exact Mass524.24
IUPAC Name1-[9-[(2S)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-3-phenylmethoxypropyl]purin-6-yl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)C(C(=O)OCc1ccccc1)C(N)n1cnc2c(N3CCC(C(=O)O)CC3)ncnc21
InChIInChI=1S/C26H32N6O6/c1-26(2,3)38-25(36)18(24(35)37-13-16-7-5-4-6-8-16)20(27)32-15-30-19-21(28-14-29-22(19)32)31-11-9-17(10-12-31)23(33)34/h4-8,14-15,17-18,20H,9-13,27H2,1-3H3,(H,33,34)
InChIKeyYXBCDHUPUSOOKC-UHFFFAOYSA-N
XLogP2.29
TPSA162.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[9-[(2S)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-3-phenylmethoxypropyl]purin-6-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[9-[(2S)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-3-phenylmethoxypropyl]purin-6-yl]piperidine-4-carboxylic acid (CID 174413053) is 1-[9-[(2S)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-3-phenylmethoxypropyl]purin-6-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[9-[(2S)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-3-phenylmethoxypropyl]purin-6-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[9-[(2S)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-3-phenylmethoxypropyl]purin-6-yl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)C(C(=O)OCc1ccccc1)C(N)n1cnc2c(N3CCC(C(=O)O)CC3)ncnc21.
What is the InChIKey of 1-[9-[(2S)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-3-phenylmethoxypropyl]purin-6-yl]piperidine-4-carboxylic acid?
The InChIKey is YXBCDHUPUSOOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O6/c1-26(2,3)38-25(36)18(24(35)37-13-16-7-5-4-6-8-16)20(27)32-15-30-19-21(28-14-29-22(19)32)31-11-9-17(10-12-31)23(33)34/h4-8,14-15,17-18,20H,9-13,27H2,1-3H3,(H,33,34).
What are the key properties of 1-[9-[(2S)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-3-phenylmethoxypropyl]purin-6-yl]piperidine-4-carboxylic acid?
1-[9-[(2S)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-3-phenylmethoxypropyl]purin-6-yl]piperidine-4-carboxylic acid has a molecular weight of 524.58 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[(2S)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-3-phenylmethoxypropyl]purin-6-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 174413053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).