4-[2-[[(2R)-2-[6-(2-methoxyethylcarbamoyl)-3-methylindol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid

C31H37N5O5 — CID 166175786

IUPAC4-[2-[[(2R)-2-[6-(2-methoxyethylcarbamoyl)-3-methylindol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid
SMILESCOCCNC(=O)c1ccc2c(C)cn([C@H](C)C(=O)Nc3cc(Cn4cc(C)cn4)ccc3CCCC(=O)O)c2c1
InChIInChI=1S/C31H37N5O5/c1-20-16-33-35(17-20)19-23-8-9-24(6-5-7-29(37)38)27(14-23)34-30(39)22(3)36-18-21(2)26-11-10-25(15-28(26)36)31(40)32-12-13-41-4/h8-11,14-18,22H,5-7,12-13,19H2,1-4H3,(H,32,40)(H,34,39)(H,37,38)/t22-/m1/s1
InChIKeyXNRNHVJNPVIHDA-JOCHJYFZSA-N
MW559.67 g/mol
LogP4.49
Rot. Bonds13

About 4-[2-[[(2R)-2-[6-(2-methoxyethylcarbamoyl)-3-methylindol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid

4-[2-[[(2R)-2-[6-(2-methoxyethylcarbamoyl)-3-methylindol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid (PubChem CID 166175786) has the molecular formula C31H37N5O5 and a molecular weight of 559.67 g/mol. Its IUPAC name is 4-[2-[[(2R)-2-[6-(2-methoxyethylcarbamoyl)-3-methylindol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[[(2R)-2-[6-(2-methoxyethylcarbamoyl)-3-methylindol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid
PubChem CID166175786
Molecular FormulaC31H37N5O5
Molecular Weight559.67 g/mol
Exact Mass559.28
IUPAC Name4-[2-[[(2R)-2-[6-(2-methoxyethylcarbamoyl)-3-methylindol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid
SMILESCOCCNC(=O)c1ccc2c(C)cn([C@H](C)C(=O)Nc3cc(Cn4cc(C)cn4)ccc3CCCC(=O)O)c2c1
InChIInChI=1S/C31H37N5O5/c1-20-16-33-35(17-20)19-23-8-9-24(6-5-7-29(37)38)27(14-23)34-30(39)22(3)36-18-21(2)26-11-10-25(15-28(26)36)31(40)32-12-13-41-4/h8-11,14-18,22H,5-7,12-13,19H2,1-4H3,(H,32,40)(H,34,39)(H,37,38)/t22-/m1/s1
InChIKeyXNRNHVJNPVIHDA-JOCHJYFZSA-N
XLogP4.49
TPSA127.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2R)-2-[6-(2-methoxyethylcarbamoyl)-3-methylindol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid?
The IUPAC name of 4-[2-[[(2R)-2-[6-(2-methoxyethylcarbamoyl)-3-methylindol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid (CID 166175786) is 4-[2-[[(2R)-2-[6-(2-methoxyethylcarbamoyl)-3-methylindol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[2-[[(2R)-2-[6-(2-methoxyethylcarbamoyl)-3-methylindol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid?
The canonical SMILES for 4-[2-[[(2R)-2-[6-(2-methoxyethylcarbamoyl)-3-methylindol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid is COCCNC(=O)c1ccc2c(C)cn([C@H](C)C(=O)Nc3cc(Cn4cc(C)cn4)ccc3CCCC(=O)O)c2c1.
What is the InChIKey of 4-[2-[[(2R)-2-[6-(2-methoxyethylcarbamoyl)-3-methylindol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid?
The InChIKey is XNRNHVJNPVIHDA-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H37N5O5/c1-20-16-33-35(17-20)19-23-8-9-24(6-5-7-29(37)38)27(14-23)34-30(39)22(3)36-18-21(2)26-11-10-25(15-28(26)36)31(40)32-12-13-41-4/h8-11,14-18,22H,5-7,12-13,19H2,1-4H3,(H,32,40)(H,34,39)(H,37,38)/t22-/m1/s1.
What are the key properties of 4-[2-[[(2R)-2-[6-(2-methoxyethylcarbamoyl)-3-methylindol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid?
4-[2-[[(2R)-2-[6-(2-methoxyethylcarbamoyl)-3-methylindol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid has a molecular weight of 559.67 g/mol, XLogP of 4.49, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2R)-2-[6-(2-methoxyethylcarbamoyl)-3-methylindol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid is sourced from PubChem (CID 166175786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).