3-[2-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]acetyl]-5-oxo-6-[[2-(3-phenylpropanoylamino)acetyl]amino]heptanoic acid;ethane

C31H40Cl2N6O6S — CID 90836145

IUPAC3-[2-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]acetyl]-5-oxo-6-[[2-(3-phenylpropanoylamino)acetyl]amino]heptanoic acid;ethane
SMILESCC.CC.CC(NC(=O)CNC(=O)CCc1ccccc1)C(=O)CC(CC(=O)O)C(=O)Cn1nnc(Sc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C27H28Cl2N6O6S.2C2H6/c1-16(31-24(39)14-30-23(38)11-10-17-6-3-2-4-7-17)21(36)12-18(13-25(40)41)22(37)15-35-33-27(32-34-35)42-26-19(28)8-5-9-20(26)29;2*1-2/h2-9,16,18H,10-15H2,1H3,(H,30,38)(H,31,39)(H,40,41);2*1-2H3
InChIKeyNZMAVVKOALJPAF-UHFFFAOYSA-N
MW695.67 g/mol
LogP5.06
Rot. Bonds16

About 3-[2-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]acetyl]-5-oxo-6-[[2-(3-phenylpropanoylamino)acetyl]amino]heptanoic acid;ethane

3-[2-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]acetyl]-5-oxo-6-[[2-(3-phenylpropanoylamino)acetyl]amino]heptanoic acid;ethane (PubChem CID 90836145) has the molecular formula C31H40Cl2N6O6S and a molecular weight of 695.67 g/mol. Its IUPAC name is 3-[2-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]acetyl]-5-oxo-6-[[2-(3-phenylpropanoylamino)acetyl]amino]heptanoic acid;ethane.

Molecular Properties

Compound Name3-[2-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]acetyl]-5-oxo-6-[[2-(3-phenylpropanoylamino)acetyl]amino]heptanoic acid;ethane
PubChem CID90836145
Molecular FormulaC31H40Cl2N6O6S
Molecular Weight695.67 g/mol
Exact Mass694.21
IUPAC Name3-[2-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]acetyl]-5-oxo-6-[[2-(3-phenylpropanoylamino)acetyl]amino]heptanoic acid;ethane
SMILESCC.CC.CC(NC(=O)CNC(=O)CCc1ccccc1)C(=O)CC(CC(=O)O)C(=O)Cn1nnc(Sc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C27H28Cl2N6O6S.2C2H6/c1-16(31-24(39)14-30-23(38)11-10-17-6-3-2-4-7-17)21(36)12-18(13-25(40)41)22(37)15-35-33-27(32-34-35)42-26-19(28)8-5-9-20(26)29;2*1-2/h2-9,16,18H,10-15H2,1H3,(H,30,38)(H,31,39)(H,40,41);2*1-2H3
InChIKeyNZMAVVKOALJPAF-UHFFFAOYSA-N
XLogP5.06
TPSA173.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.67
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]acetyl]-5-oxo-6-[[2-(3-phenylpropanoylamino)acetyl]amino]heptanoic acid;ethane?
The IUPAC name of 3-[2-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]acetyl]-5-oxo-6-[[2-(3-phenylpropanoylamino)acetyl]amino]heptanoic acid;ethane (CID 90836145) is 3-[2-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]acetyl]-5-oxo-6-[[2-(3-phenylpropanoylamino)acetyl]amino]heptanoic acid;ethane.
What is the SMILES notation for 3-[2-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]acetyl]-5-oxo-6-[[2-(3-phenylpropanoylamino)acetyl]amino]heptanoic acid;ethane?
The canonical SMILES for 3-[2-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]acetyl]-5-oxo-6-[[2-(3-phenylpropanoylamino)acetyl]amino]heptanoic acid;ethane is CC.CC.CC(NC(=O)CNC(=O)CCc1ccccc1)C(=O)CC(CC(=O)O)C(=O)Cn1nnc(Sc2c(Cl)cccc2Cl)n1.
What is the InChIKey of 3-[2-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]acetyl]-5-oxo-6-[[2-(3-phenylpropanoylamino)acetyl]amino]heptanoic acid;ethane?
The InChIKey is NZMAVVKOALJPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N6O6S.2C2H6/c1-16(31-24(39)14-30-23(38)11-10-17-6-3-2-4-7-17)21(36)12-18(13-25(40)41)22(37)15-35-33-27(32-34-35)42-26-19(28)8-5-9-20(26)29;2*1-2/h2-9,16,18H,10-15H2,1H3,(H,30,38)(H,31,39)(H,40,41);2*1-2H3.
What are the key properties of 3-[2-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]acetyl]-5-oxo-6-[[2-(3-phenylpropanoylamino)acetyl]amino]heptanoic acid;ethane?
3-[2-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]acetyl]-5-oxo-6-[[2-(3-phenylpropanoylamino)acetyl]amino]heptanoic acid;ethane has a molecular weight of 695.67 g/mol, XLogP of 5.06, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]acetyl]-5-oxo-6-[[2-(3-phenylpropanoylamino)acetyl]amino]heptanoic acid;ethane is sourced from PubChem (CID 90836145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).