(2R)-2-acetamido-3-[(2-amino-9-cyclohexyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide

C32H54ClN7O8S — CID 146634471

IUPAC(2R)-2-acetamido-3-[(2-amino-9-cyclohexyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
SMILESCC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1C1CCCCC1)C(=O)NCCOCCOCCOCCOCCOCCCCCCCl
InChIInChI=1S/C32H54ClN7O8S/c1-24(41)36-26(23-49-32-37-27-28(38-31(34)39-30(27)43)40(32)25-9-5-4-6-10-25)29(42)35-12-14-45-16-18-47-20-22-48-21-19-46-17-15-44-13-8-3-2-7-11-33/h25-26H,2-23H2,1H3,(H,35,42)(H,36,41)(H3,34,38,39,43)/t26-/m0/s1
InChIKeyOSLQTIWISRZHAB-SANMLTNESA-N
MW732.34 g/mol
LogP2.80
Rot. Bonds27

About (2R)-2-acetamido-3-[(2-amino-9-cyclohexyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide

(2R)-2-acetamido-3-[(2-amino-9-cyclohexyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide (PubChem CID 146634471) has the molecular formula C32H54ClN7O8S and a molecular weight of 732.34 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(2-amino-9-cyclohexyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(2-amino-9-cyclohexyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
PubChem CID146634471
Molecular FormulaC32H54ClN7O8S
Molecular Weight732.34 g/mol
Exact Mass731.34
IUPAC Name(2R)-2-acetamido-3-[(2-amino-9-cyclohexyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
SMILESCC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1C1CCCCC1)C(=O)NCCOCCOCCOCCOCCOCCCCCCCl
InChIInChI=1S/C32H54ClN7O8S/c1-24(41)36-26(23-49-32-37-27-28(38-31(34)39-30(27)43)40(32)25-9-5-4-6-10-25)29(42)35-12-14-45-16-18-47-20-22-48-21-19-46-17-15-44-13-8-3-2-7-11-33/h25-26H,2-23H2,1H3,(H,35,42)(H,36,41)(H3,34,38,39,43)/t26-/m0/s1
InChIKeyOSLQTIWISRZHAB-SANMLTNESA-N
XLogP2.80
TPSA193.94 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.34
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(2-amino-9-cyclohexyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide?
The IUPAC name of (2R)-2-acetamido-3-[(2-amino-9-cyclohexyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide (CID 146634471) is (2R)-2-acetamido-3-[(2-amino-9-cyclohexyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide.
What is the SMILES notation for (2R)-2-acetamido-3-[(2-amino-9-cyclohexyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide?
The canonical SMILES for (2R)-2-acetamido-3-[(2-amino-9-cyclohexyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide is CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1C1CCCCC1)C(=O)NCCOCCOCCOCCOCCOCCCCCCCl.
What is the InChIKey of (2R)-2-acetamido-3-[(2-amino-9-cyclohexyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide?
The InChIKey is OSLQTIWISRZHAB-SANMLTNESA-N. The full InChI is InChI=1S/C32H54ClN7O8S/c1-24(41)36-26(23-49-32-37-27-28(38-31(34)39-30(27)43)40(32)25-9-5-4-6-10-25)29(42)35-12-14-45-16-18-47-20-22-48-21-19-46-17-15-44-13-8-3-2-7-11-33/h25-26H,2-23H2,1H3,(H,35,42)(H,36,41)(H3,34,38,39,43)/t26-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(2-amino-9-cyclohexyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide?
(2R)-2-acetamido-3-[(2-amino-9-cyclohexyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide has a molecular weight of 732.34 g/mol, XLogP of 2.80, 27 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(2-amino-9-cyclohexyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide is sourced from PubChem (CID 146634471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).