4-[2-[2-[6-(cyclopropylcarbamoyl)-3-methylindol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid

C31H35N5O4 — CID 142478997

IUPAC4-[2-[2-[6-(cyclopropylcarbamoyl)-3-methylindol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid
SMILESCc1cnn(Cc2ccc(CCCC(=O)O)c(NC(=O)C(C)n3cc(C)c4ccc(C(=O)NC5CC5)cc43)c2)c1
InChIInChI=1S/C31H35N5O4/c1-19-15-32-35(16-19)18-22-7-8-23(5-4-6-29(37)38)27(13-22)34-30(39)21(3)36-17-20(2)26-12-9-24(14-28(26)36)31(40)33-25-10-11-25/h7-9,12-17,21,25H,4-6,10-11,18H2,1-3H3,(H,33,40)(H,34,39)(H,37,38)
InChIKeyXPRXFPNBZBYWNL-UHFFFAOYSA-N
MW541.65 g/mol
LogP5.00
Rot. Bonds11

About 4-[2-[2-[6-(cyclopropylcarbamoyl)-3-methylindol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid

4-[2-[2-[6-(cyclopropylcarbamoyl)-3-methylindol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid (PubChem CID 142478997) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is 4-[2-[2-[6-(cyclopropylcarbamoyl)-3-methylindol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[2-[6-(cyclopropylcarbamoyl)-3-methylindol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid
PubChem CID142478997
Molecular FormulaC31H35N5O4
Molecular Weight541.65 g/mol
Exact Mass541.27
IUPAC Name4-[2-[2-[6-(cyclopropylcarbamoyl)-3-methylindol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid
SMILESCc1cnn(Cc2ccc(CCCC(=O)O)c(NC(=O)C(C)n3cc(C)c4ccc(C(=O)NC5CC5)cc43)c2)c1
InChIInChI=1S/C31H35N5O4/c1-19-15-32-35(16-19)18-22-7-8-23(5-4-6-29(37)38)27(13-22)34-30(39)21(3)36-17-20(2)26-12-9-24(14-28(26)36)31(40)33-25-10-11-25/h7-9,12-17,21,25H,4-6,10-11,18H2,1-3H3,(H,33,40)(H,34,39)(H,37,38)
InChIKeyXPRXFPNBZBYWNL-UHFFFAOYSA-N
XLogP5.00
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[6-(cyclopropylcarbamoyl)-3-methylindol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid?
The IUPAC name of 4-[2-[2-[6-(cyclopropylcarbamoyl)-3-methylindol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid (CID 142478997) is 4-[2-[2-[6-(cyclopropylcarbamoyl)-3-methylindol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[2-[2-[6-(cyclopropylcarbamoyl)-3-methylindol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid?
The canonical SMILES for 4-[2-[2-[6-(cyclopropylcarbamoyl)-3-methylindol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid is Cc1cnn(Cc2ccc(CCCC(=O)O)c(NC(=O)C(C)n3cc(C)c4ccc(C(=O)NC5CC5)cc43)c2)c1.
What is the InChIKey of 4-[2-[2-[6-(cyclopropylcarbamoyl)-3-methylindol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid?
The InChIKey is XPRXFPNBZBYWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-19-15-32-35(16-19)18-22-7-8-23(5-4-6-29(37)38)27(13-22)34-30(39)21(3)36-17-20(2)26-12-9-24(14-28(26)36)31(40)33-25-10-11-25/h7-9,12-17,21,25H,4-6,10-11,18H2,1-3H3,(H,33,40)(H,34,39)(H,37,38).
What are the key properties of 4-[2-[2-[6-(cyclopropylcarbamoyl)-3-methylindol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid?
4-[2-[2-[6-(cyclopropylcarbamoyl)-3-methylindol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid has a molecular weight of 541.65 g/mol, XLogP of 5.00, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[6-(cyclopropylcarbamoyl)-3-methylindol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid is sourced from PubChem (CID 142478997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).