bis[(2S,4R)-2-amino-4-(2-cyano-5-methylthiophen-3-yl)sulfanyl-4-phenylbutyl] oxalate

C34H34N4O4S4 — CID 69107248

IUPACbis[(2S,4R)-2-amino-4-(2-cyano-5-methylthiophen-3-yl)sulfanyl-4-phenylbutyl] oxalate
SMILESCc1cc(S[C@H](C[C@H](N)COC(=O)C(=O)OC[C@@H](N)C[C@@H](Sc2cc(C)sc2C#N)c2ccccc2)c2ccccc2)c(C#N)s1
InChIInChI=1S/C34H34N4O4S4/c1-21-13-29(31(17-35)43-21)45-27(23-9-5-3-6-10-23)15-25(37)19-41-33(39)34(40)42-20-26(38)16-28(24-11-7-4-8-12-24)46-30-14-22(2)44-32(30)18-36/h3-14,25-28H,15-16,19-20,37-38H2,1-2H3/t25-,26-,27+,28+/m0/s1
InChIKeyHAXMXKCGKUPOFS-YVHASNINSA-N
MW690.94 g/mol
LogP7.06
Rot. Bonds14

About bis[(2S,4R)-2-amino-4-(2-cyano-5-methylthiophen-3-yl)sulfanyl-4-phenylbutyl] oxalate

bis[(2S,4R)-2-amino-4-(2-cyano-5-methylthiophen-3-yl)sulfanyl-4-phenylbutyl] oxalate (PubChem CID 69107248) has the molecular formula C34H34N4O4S4 and a molecular weight of 690.94 g/mol. Its IUPAC name is bis[(2S,4R)-2-amino-4-(2-cyano-5-methylthiophen-3-yl)sulfanyl-4-phenylbutyl] oxalate.

Molecular Properties

Compound Namebis[(2S,4R)-2-amino-4-(2-cyano-5-methylthiophen-3-yl)sulfanyl-4-phenylbutyl] oxalate
PubChem CID69107248
Molecular FormulaC34H34N4O4S4
Molecular Weight690.94 g/mol
Exact Mass690.15
IUPAC Namebis[(2S,4R)-2-amino-4-(2-cyano-5-methylthiophen-3-yl)sulfanyl-4-phenylbutyl] oxalate
SMILESCc1cc(S[C@H](C[C@H](N)COC(=O)C(=O)OC[C@@H](N)C[C@@H](Sc2cc(C)sc2C#N)c2ccccc2)c2ccccc2)c(C#N)s1
InChIInChI=1S/C34H34N4O4S4/c1-21-13-29(31(17-35)43-21)45-27(23-9-5-3-6-10-23)15-25(37)19-41-33(39)34(40)42-20-26(38)16-28(24-11-7-4-8-12-24)46-30-14-22(2)44-32(30)18-36/h3-14,25-28H,15-16,19-20,37-38H2,1-2H3/t25-,26-,27+,28+/m0/s1
InChIKeyHAXMXKCGKUPOFS-YVHASNINSA-N
XLogP7.06
TPSA152.22 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.94
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[(2S,4R)-2-amino-4-(2-cyano-5-methylthiophen-3-yl)sulfanyl-4-phenylbutyl] oxalate?
The IUPAC name of bis[(2S,4R)-2-amino-4-(2-cyano-5-methylthiophen-3-yl)sulfanyl-4-phenylbutyl] oxalate (CID 69107248) is bis[(2S,4R)-2-amino-4-(2-cyano-5-methylthiophen-3-yl)sulfanyl-4-phenylbutyl] oxalate.
What is the SMILES notation for bis[(2S,4R)-2-amino-4-(2-cyano-5-methylthiophen-3-yl)sulfanyl-4-phenylbutyl] oxalate?
The canonical SMILES for bis[(2S,4R)-2-amino-4-(2-cyano-5-methylthiophen-3-yl)sulfanyl-4-phenylbutyl] oxalate is Cc1cc(S[C@H](C[C@H](N)COC(=O)C(=O)OC[C@@H](N)C[C@@H](Sc2cc(C)sc2C#N)c2ccccc2)c2ccccc2)c(C#N)s1.
What is the InChIKey of bis[(2S,4R)-2-amino-4-(2-cyano-5-methylthiophen-3-yl)sulfanyl-4-phenylbutyl] oxalate?
The InChIKey is HAXMXKCGKUPOFS-YVHASNINSA-N. The full InChI is InChI=1S/C34H34N4O4S4/c1-21-13-29(31(17-35)43-21)45-27(23-9-5-3-6-10-23)15-25(37)19-41-33(39)34(40)42-20-26(38)16-28(24-11-7-4-8-12-24)46-30-14-22(2)44-32(30)18-36/h3-14,25-28H,15-16,19-20,37-38H2,1-2H3/t25-,26-,27+,28+/m0/s1.
What are the key properties of bis[(2S,4R)-2-amino-4-(2-cyano-5-methylthiophen-3-yl)sulfanyl-4-phenylbutyl] oxalate?
bis[(2S,4R)-2-amino-4-(2-cyano-5-methylthiophen-3-yl)sulfanyl-4-phenylbutyl] oxalate has a molecular weight of 690.94 g/mol, XLogP of 7.06, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2S,4R)-2-amino-4-(2-cyano-5-methylthiophen-3-yl)sulfanyl-4-phenylbutyl] oxalate is sourced from PubChem (CID 69107248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).