4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(1,3-thiazol-2-yl)pyrazol-1-yl]methyl]phenyl]butanoic acid

C31H32N6O4S — CID 142478971

IUPAC4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(1,3-thiazol-2-yl)pyrazol-1-yl]methyl]phenyl]butanoic acid
SMILESCNC(=O)c1ccc2c(C)cn(C(C)C(=O)Nc3cc(Cn4ccc(-c5nccs5)n4)ccc3CCCC(=O)O)c2c1
InChIInChI=1S/C31H32N6O4S/c1-19-17-37(27-16-23(30(41)32-3)9-10-24(19)27)20(2)29(40)34-26-15-21(7-8-22(26)5-4-6-28(38)39)18-36-13-11-25(35-36)31-33-12-14-42-31/h7-17,20H,4-6,18H2,1-3H3,(H,32,41)(H,34,40)(H,38,39)
InChIKeyKVANPJARPQEMFJ-UHFFFAOYSA-N
MW584.70 g/mol
LogP5.28
Rot. Bonds11

About 4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(1,3-thiazol-2-yl)pyrazol-1-yl]methyl]phenyl]butanoic acid

4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(1,3-thiazol-2-yl)pyrazol-1-yl]methyl]phenyl]butanoic acid (PubChem CID 142478971) has the molecular formula C31H32N6O4S and a molecular weight of 584.70 g/mol. Its IUPAC name is 4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(1,3-thiazol-2-yl)pyrazol-1-yl]methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(1,3-thiazol-2-yl)pyrazol-1-yl]methyl]phenyl]butanoic acid
PubChem CID142478971
Molecular FormulaC31H32N6O4S
Molecular Weight584.70 g/mol
Exact Mass584.22
IUPAC Name4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(1,3-thiazol-2-yl)pyrazol-1-yl]methyl]phenyl]butanoic acid
SMILESCNC(=O)c1ccc2c(C)cn(C(C)C(=O)Nc3cc(Cn4ccc(-c5nccs5)n4)ccc3CCCC(=O)O)c2c1
InChIInChI=1S/C31H32N6O4S/c1-19-17-37(27-16-23(30(41)32-3)9-10-24(19)27)20(2)29(40)34-26-15-21(7-8-22(26)5-4-6-28(38)39)18-36-13-11-25(35-36)31-33-12-14-42-31/h7-17,20H,4-6,18H2,1-3H3,(H,32,41)(H,34,40)(H,38,39)
InChIKeyKVANPJARPQEMFJ-UHFFFAOYSA-N
XLogP5.28
TPSA131.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.70
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(1,3-thiazol-2-yl)pyrazol-1-yl]methyl]phenyl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(1,3-thiazol-2-yl)pyrazol-1-yl]methyl]phenyl]butanoic acid?
The IUPAC name of 4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(1,3-thiazol-2-yl)pyrazol-1-yl]methyl]phenyl]butanoic acid (CID 142478971) is 4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(1,3-thiazol-2-yl)pyrazol-1-yl]methyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(1,3-thiazol-2-yl)pyrazol-1-yl]methyl]phenyl]butanoic acid?
The canonical SMILES for 4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(1,3-thiazol-2-yl)pyrazol-1-yl]methyl]phenyl]butanoic acid is CNC(=O)c1ccc2c(C)cn(C(C)C(=O)Nc3cc(Cn4ccc(-c5nccs5)n4)ccc3CCCC(=O)O)c2c1.
What is the InChIKey of 4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(1,3-thiazol-2-yl)pyrazol-1-yl]methyl]phenyl]butanoic acid?
The InChIKey is KVANPJARPQEMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O4S/c1-19-17-37(27-16-23(30(41)32-3)9-10-24(19)27)20(2)29(40)34-26-15-21(7-8-22(26)5-4-6-28(38)39)18-36-13-11-25(35-36)31-33-12-14-42-31/h7-17,20H,4-6,18H2,1-3H3,(H,32,41)(H,34,40)(H,38,39).
What are the key properties of 4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(1,3-thiazol-2-yl)pyrazol-1-yl]methyl]phenyl]butanoic acid?
4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(1,3-thiazol-2-yl)pyrazol-1-yl]methyl]phenyl]butanoic acid has a molecular weight of 584.70 g/mol, XLogP of 5.28, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(1,3-thiazol-2-yl)pyrazol-1-yl]methyl]phenyl]butanoic acid is sourced from PubChem (CID 142478971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).