5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-[3-(methanesulfonamido)-4-methyl-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid

C23H29Cl2N7O7S2 — CID 18726099

IUPAC5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-[3-(methanesulfonamido)-4-methyl-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid
SMILESCC1CCCN(C(C)C(=O)NC(CC(=O)O)C(=O)Cn2nnc(Sc3c(Cl)cccc3Cl)n2)C(=O)C1NS(C)(=O)=O
InChIInChI=1S/C23H29Cl2N7O7S2/c1-12-6-5-9-31(22(37)19(12)29-41(3,38)39)13(2)21(36)26-16(10-18(34)35)17(33)11-32-28-23(27-30-32)40-20-14(24)7-4-8-15(20)25/h4,7-8,12-13,16,19,29H,5-6,9-11H2,1-3H3,(H,26,36)(H,34,35)
InChIKeyAQGGZFMGQFIUTK-UHFFFAOYSA-N
MW650.57 g/mol
LogP1.22
Rot. Bonds12

About 5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-[3-(methanesulfonamido)-4-methyl-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid

5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-[3-(methanesulfonamido)-4-methyl-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid (PubChem CID 18726099) has the molecular formula C23H29Cl2N7O7S2 and a molecular weight of 650.57 g/mol. Its IUPAC name is 5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-[3-(methanesulfonamido)-4-methyl-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-[3-(methanesulfonamido)-4-methyl-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid
PubChem CID18726099
Molecular FormulaC23H29Cl2N7O7S2
Molecular Weight650.57 g/mol
Exact Mass649.09
IUPAC Name5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-[3-(methanesulfonamido)-4-methyl-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid
SMILESCC1CCCN(C(C)C(=O)NC(CC(=O)O)C(=O)Cn2nnc(Sc3c(Cl)cccc3Cl)n2)C(=O)C1NS(C)(=O)=O
InChIInChI=1S/C23H29Cl2N7O7S2/c1-12-6-5-9-31(22(37)19(12)29-41(3,38)39)13(2)21(36)26-16(10-18(34)35)17(33)11-32-28-23(27-30-32)40-20-14(24)7-4-8-15(20)25/h4,7-8,12-13,16,19,29H,5-6,9-11H2,1-3H3,(H,26,36)(H,34,35)
InChIKeyAQGGZFMGQFIUTK-UHFFFAOYSA-N
XLogP1.22
TPSA193.55 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.57
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-[3-(methanesulfonamido)-4-methyl-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid?
The IUPAC name of 5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-[3-(methanesulfonamido)-4-methyl-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid (CID 18726099) is 5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-[3-(methanesulfonamido)-4-methyl-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid.
What is the SMILES notation for 5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-[3-(methanesulfonamido)-4-methyl-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid?
The canonical SMILES for 5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-[3-(methanesulfonamido)-4-methyl-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid is CC1CCCN(C(C)C(=O)NC(CC(=O)O)C(=O)Cn2nnc(Sc3c(Cl)cccc3Cl)n2)C(=O)C1NS(C)(=O)=O.
What is the InChIKey of 5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-[3-(methanesulfonamido)-4-methyl-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid?
The InChIKey is AQGGZFMGQFIUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2N7O7S2/c1-12-6-5-9-31(22(37)19(12)29-41(3,38)39)13(2)21(36)26-16(10-18(34)35)17(33)11-32-28-23(27-30-32)40-20-14(24)7-4-8-15(20)25/h4,7-8,12-13,16,19,29H,5-6,9-11H2,1-3H3,(H,26,36)(H,34,35).
What are the key properties of 5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-[3-(methanesulfonamido)-4-methyl-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid?
5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-[3-(methanesulfonamido)-4-methyl-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid has a molecular weight of 650.57 g/mol, XLogP of 1.22, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-[3-(methanesulfonamido)-4-methyl-2-oxoazepan-1-yl]propanoylamino]-4-oxopentanoic acid is sourced from PubChem (CID 18726099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).