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

C33H39N5O5 — CID 166175798

IUPAC4-[2-[[(2R)-2-[3-cyclopropyl-6-(2-methoxyethylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid
SMILESCOCCNC(=O)c1ccc2c(C3CC3)cn([C@H](C)C(=O)Nc3cc(Cn4cc(C)cn4)ccc3CCCC(=O)O)c2c1
InChIInChI=1S/C33H39N5O5/c1-21-17-35-37(18-21)19-23-7-8-25(5-4-6-31(39)40)29(15-23)36-32(41)22(2)38-20-28(24-9-10-24)27-12-11-26(16-30(27)38)33(42)34-13-14-43-3/h7-8,11-12,15-18,20,22,24H,4-6,9-10,13-14,19H2,1-3H3,(H,34,42)(H,36,41)(H,39,40)/t22-/m1/s1
InChIKeyQMKCEWYORZHTFJ-JOCHJYFZSA-N
MW585.71 g/mol
LogP5.06
Rot. Bonds14

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

4-[2-[[(2R)-2-[3-cyclopropyl-6-(2-methoxyethylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid (PubChem CID 166175798) has the molecular formula C33H39N5O5 and a molecular weight of 585.71 g/mol. Its IUPAC name is 4-[2-[[(2R)-2-[3-cyclopropyl-6-(2-methoxyethylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[[(2R)-2-[3-cyclopropyl-6-(2-methoxyethylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid
PubChem CID166175798
Molecular FormulaC33H39N5O5
Molecular Weight585.71 g/mol
Exact Mass585.30
IUPAC Name4-[2-[[(2R)-2-[3-cyclopropyl-6-(2-methoxyethylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid
SMILESCOCCNC(=O)c1ccc2c(C3CC3)cn([C@H](C)C(=O)Nc3cc(Cn4cc(C)cn4)ccc3CCCC(=O)O)c2c1
InChIInChI=1S/C33H39N5O5/c1-21-17-35-37(18-21)19-23-7-8-25(5-4-6-31(39)40)29(15-23)36-32(41)22(2)38-20-28(24-9-10-24)27-12-11-26(16-30(27)38)33(42)34-13-14-43-3/h7-8,11-12,15-18,20,22,24H,4-6,9-10,13-14,19H2,1-3H3,(H,34,42)(H,36,41)(H,39,40)/t22-/m1/s1
InChIKeyQMKCEWYORZHTFJ-JOCHJYFZSA-N
XLogP5.06
TPSA127.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-[[(2R)-2-[3-cyclopropyl-6-(2-methoxyethylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2R)-2-[3-cyclopropyl-6-(2-methoxyethylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid?
The IUPAC name of 4-[2-[[(2R)-2-[3-cyclopropyl-6-(2-methoxyethylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid (CID 166175798) is 4-[2-[[(2R)-2-[3-cyclopropyl-6-(2-methoxyethylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[2-[[(2R)-2-[3-cyclopropyl-6-(2-methoxyethylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid?
The canonical SMILES for 4-[2-[[(2R)-2-[3-cyclopropyl-6-(2-methoxyethylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid is COCCNC(=O)c1ccc2c(C3CC3)cn([C@H](C)C(=O)Nc3cc(Cn4cc(C)cn4)ccc3CCCC(=O)O)c2c1.
What is the InChIKey of 4-[2-[[(2R)-2-[3-cyclopropyl-6-(2-methoxyethylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid?
The InChIKey is QMKCEWYORZHTFJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H39N5O5/c1-21-17-35-37(18-21)19-23-7-8-25(5-4-6-31(39)40)29(15-23)36-32(41)22(2)38-20-28(24-9-10-24)27-12-11-26(16-30(27)38)33(42)34-13-14-43-3/h7-8,11-12,15-18,20,22,24H,4-6,9-10,13-14,19H2,1-3H3,(H,34,42)(H,36,41)(H,39,40)/t22-/m1/s1.
What are the key properties of 4-[2-[[(2R)-2-[3-cyclopropyl-6-(2-methoxyethylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid?
4-[2-[[(2R)-2-[3-cyclopropyl-6-(2-methoxyethylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid has a molecular weight of 585.71 g/mol, XLogP of 5.06, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2R)-2-[3-cyclopropyl-6-(2-methoxyethylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid is sourced from PubChem (CID 166175798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).