3-(2-cyclohexylethoxycarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid

C21H25Cl2N5O5S — CID 22614770

IUPAC3-(2-cyclohexylethoxycarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid
SMILESO=C(O)CC(NC(=O)OCCC1CCCCC1)C(=O)Cn1nnc(Sc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C21H25Cl2N5O5S/c22-14-7-4-8-15(23)19(14)34-20-25-27-28(26-20)12-17(29)16(11-18(30)31)24-21(32)33-10-9-13-5-2-1-3-6-13/h4,7-8,13,16H,1-3,5-6,9-12H2,(H,24,32)(H,30,31)
InChIKeyWGOVORYYQNSLQZ-UHFFFAOYSA-N
MW530.43 g/mol
LogP4.24
Rot. Bonds11

About 3-(2-cyclohexylethoxycarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid

3-(2-cyclohexylethoxycarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid (PubChem CID 22614770) has the molecular formula C21H25Cl2N5O5S and a molecular weight of 530.43 g/mol. Its IUPAC name is 3-(2-cyclohexylethoxycarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid.

Molecular Properties

Compound Name3-(2-cyclohexylethoxycarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid
PubChem CID22614770
Molecular FormulaC21H25Cl2N5O5S
Molecular Weight530.43 g/mol
Exact Mass529.10
IUPAC Name3-(2-cyclohexylethoxycarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid
SMILESO=C(O)CC(NC(=O)OCCC1CCCCC1)C(=O)Cn1nnc(Sc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C21H25Cl2N5O5S/c22-14-7-4-8-15(23)19(14)34-20-25-27-28(26-20)12-17(29)16(11-18(30)31)24-21(32)33-10-9-13-5-2-1-3-6-13/h4,7-8,13,16H,1-3,5-6,9-12H2,(H,24,32)(H,30,31)
InChIKeyWGOVORYYQNSLQZ-UHFFFAOYSA-N
XLogP4.24
TPSA136.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.43
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexylethoxycarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid?
The IUPAC name of 3-(2-cyclohexylethoxycarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid (CID 22614770) is 3-(2-cyclohexylethoxycarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid.
What is the SMILES notation for 3-(2-cyclohexylethoxycarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid?
The canonical SMILES for 3-(2-cyclohexylethoxycarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid is O=C(O)CC(NC(=O)OCCC1CCCCC1)C(=O)Cn1nnc(Sc2c(Cl)cccc2Cl)n1.
What is the InChIKey of 3-(2-cyclohexylethoxycarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid?
The InChIKey is WGOVORYYQNSLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N5O5S/c22-14-7-4-8-15(23)19(14)34-20-25-27-28(26-20)12-17(29)16(11-18(30)31)24-21(32)33-10-9-13-5-2-1-3-6-13/h4,7-8,13,16H,1-3,5-6,9-12H2,(H,24,32)(H,30,31).
What are the key properties of 3-(2-cyclohexylethoxycarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid?
3-(2-cyclohexylethoxycarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid has a molecular weight of 530.43 g/mol, XLogP of 4.24, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexylethoxycarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid is sourced from PubChem (CID 22614770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).