(2R)-2-[bis(2-acetyloxyethyl)amino]-6-(3-tritylsulfanylpropanoylamino)hexanoic acid

C36H44N2O7S — CID 70809582

IUPAC(2R)-2-[bis(2-acetyloxyethyl)amino]-6-(3-tritylsulfanylpropanoylamino)hexanoic acid
SMILESCC(=O)OCCN(CCOC(C)=O)[C@H](CCCCNC(=O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C36H44N2O7S/c1-28(39)44-25-23-38(24-26-45-29(2)40)33(35(42)43)20-12-13-22-37-34(41)21-27-46-36(30-14-6-3-7-15-30,31-16-8-4-9-17-31)32-18-10-5-11-19-32/h3-11,14-19,33H,12-13,20-27H2,1-2H3,(H,37,41)(H,42,43)/t33-/m1/s1
InChIKeyMDDCDWFKXZVPFC-MGBGTMOVSA-N
MW648.82 g/mol
LogP5.27
Rot. Bonds20

About (2R)-2-[bis(2-acetyloxyethyl)amino]-6-(3-tritylsulfanylpropanoylamino)hexanoic acid

(2R)-2-[bis(2-acetyloxyethyl)amino]-6-(3-tritylsulfanylpropanoylamino)hexanoic acid (PubChem CID 70809582) has the molecular formula C36H44N2O7S and a molecular weight of 648.82 g/mol. Its IUPAC name is (2R)-2-[bis(2-acetyloxyethyl)amino]-6-(3-tritylsulfanylpropanoylamino)hexanoic acid.

Molecular Properties

Compound Name(2R)-2-[bis(2-acetyloxyethyl)amino]-6-(3-tritylsulfanylpropanoylamino)hexanoic acid
PubChem CID70809582
Molecular FormulaC36H44N2O7S
Molecular Weight648.82 g/mol
Exact Mass648.29
IUPAC Name(2R)-2-[bis(2-acetyloxyethyl)amino]-6-(3-tritylsulfanylpropanoylamino)hexanoic acid
SMILESCC(=O)OCCN(CCOC(C)=O)[C@H](CCCCNC(=O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C36H44N2O7S/c1-28(39)44-25-23-38(24-26-45-29(2)40)33(35(42)43)20-12-13-22-37-34(41)21-27-46-36(30-14-6-3-7-15-30,31-16-8-4-9-17-31)32-18-10-5-11-19-32/h3-11,14-19,33H,12-13,20-27H2,1-2H3,(H,37,41)(H,42,43)/t33-/m1/s1
InChIKeyMDDCDWFKXZVPFC-MGBGTMOVSA-N
XLogP5.27
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.82
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[bis(2-acetyloxyethyl)amino]-6-(3-tritylsulfanylpropanoylamino)hexanoic acid?
The IUPAC name of (2R)-2-[bis(2-acetyloxyethyl)amino]-6-(3-tritylsulfanylpropanoylamino)hexanoic acid (CID 70809582) is (2R)-2-[bis(2-acetyloxyethyl)amino]-6-(3-tritylsulfanylpropanoylamino)hexanoic acid.
What is the SMILES notation for (2R)-2-[bis(2-acetyloxyethyl)amino]-6-(3-tritylsulfanylpropanoylamino)hexanoic acid?
The canonical SMILES for (2R)-2-[bis(2-acetyloxyethyl)amino]-6-(3-tritylsulfanylpropanoylamino)hexanoic acid is CC(=O)OCCN(CCOC(C)=O)[C@H](CCCCNC(=O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[bis(2-acetyloxyethyl)amino]-6-(3-tritylsulfanylpropanoylamino)hexanoic acid?
The InChIKey is MDDCDWFKXZVPFC-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H44N2O7S/c1-28(39)44-25-23-38(24-26-45-29(2)40)33(35(42)43)20-12-13-22-37-34(41)21-27-46-36(30-14-6-3-7-15-30,31-16-8-4-9-17-31)32-18-10-5-11-19-32/h3-11,14-19,33H,12-13,20-27H2,1-2H3,(H,37,41)(H,42,43)/t33-/m1/s1.
What are the key properties of (2R)-2-[bis(2-acetyloxyethyl)amino]-6-(3-tritylsulfanylpropanoylamino)hexanoic acid?
(2R)-2-[bis(2-acetyloxyethyl)amino]-6-(3-tritylsulfanylpropanoylamino)hexanoic acid has a molecular weight of 648.82 g/mol, XLogP of 5.27, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[bis(2-acetyloxyethyl)amino]-6-(3-tritylsulfanylpropanoylamino)hexanoic acid is sourced from PubChem (CID 70809582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).