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

C32H37N5O4 — CID 166175787

IUPAC4-[2-[[(2R)-2-[6-(cyclopropylmethylcarbamoyl)-3-methylindol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid
SMILESCc1cnn(Cc2ccc(CCCC(=O)O)c(NC(=O)[C@@H](C)n3cc(C)c4ccc(C(=O)NCC5CC5)cc43)c2)c1
InChIInChI=1S/C32H37N5O4/c1-20-15-34-36(17-20)19-24-9-10-25(5-4-6-30(38)39)28(13-24)35-31(40)22(3)37-18-21(2)27-12-11-26(14-29(27)37)32(41)33-16-23-7-8-23/h9-15,17-18,22-23H,4-8,16,19H2,1-3H3,(H,33,41)(H,35,40)(H,38,39)/t22-/m1/s1
InChIKeyVISNGCIXUCEYHC-JOCHJYFZSA-N
MW555.68 g/mol
LogP5.25
Rot. Bonds12

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

4-[2-[[(2R)-2-[6-(cyclopropylmethylcarbamoyl)-3-methylindol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid (PubChem CID 166175787) has the molecular formula C32H37N5O4 and a molecular weight of 555.68 g/mol. Its IUPAC name is 4-[2-[[(2R)-2-[6-(cyclopropylmethylcarbamoyl)-3-methylindol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[[(2R)-2-[6-(cyclopropylmethylcarbamoyl)-3-methylindol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid
PubChem CID166175787
Molecular FormulaC32H37N5O4
Molecular Weight555.68 g/mol
Exact Mass555.28
IUPAC Name4-[2-[[(2R)-2-[6-(cyclopropylmethylcarbamoyl)-3-methylindol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid
SMILESCc1cnn(Cc2ccc(CCCC(=O)O)c(NC(=O)[C@@H](C)n3cc(C)c4ccc(C(=O)NCC5CC5)cc43)c2)c1
InChIInChI=1S/C32H37N5O4/c1-20-15-34-36(17-20)19-24-9-10-25(5-4-6-30(38)39)28(13-24)35-31(40)22(3)37-18-21(2)27-12-11-26(14-29(27)37)32(41)33-16-23-7-8-23/h9-15,17-18,22-23H,4-8,16,19H2,1-3H3,(H,33,41)(H,35,40)(H,38,39)/t22-/m1/s1
InChIKeyVISNGCIXUCEYHC-JOCHJYFZSA-N
XLogP5.25
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[2-[6-(cyclopropylcarbamoyl)-3-methylindol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid
CID 142478997
4-[2-[2-[3-methyl-6-(propylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid
CID 142478943
4-[2-[[(2S)-2-[3-methyl-5-(methylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid
CID 146509642
5-[2-[2-[3-cyclopropyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanoic acid
CID 146509162
4-[4-[(4-tert-butyltriazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid
CID 142479078
4-[4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid
CID 142479088
4-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid
CID 142478963
4-[4-cyano-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid
CID 166175801
2-[2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]butanoic acid
CID 175810413
4-[(4-bromopyrazol-1-yl)methyl]-N-(cyclobutylmethyl)benzamide
CID 95756450
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-(4-methylpyrazol-1-yl)propanamide
CID 19534602
1-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]ethanone
CID 170580245

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2R)-2-[6-(cyclopropylmethylcarbamoyl)-3-methylindol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid?
The IUPAC name of 4-[2-[[(2R)-2-[6-(cyclopropylmethylcarbamoyl)-3-methylindol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid (CID 166175787) is 4-[2-[[(2R)-2-[6-(cyclopropylmethylcarbamoyl)-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-(cyclopropylmethylcarbamoyl)-3-methylindol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid?
The canonical SMILES for 4-[2-[[(2R)-2-[6-(cyclopropylmethylcarbamoyl)-3-methylindol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid is Cc1cnn(Cc2ccc(CCCC(=O)O)c(NC(=O)[C@@H](C)n3cc(C)c4ccc(C(=O)NCC5CC5)cc43)c2)c1.
What is the InChIKey of 4-[2-[[(2R)-2-[6-(cyclopropylmethylcarbamoyl)-3-methylindol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid?
The InChIKey is VISNGCIXUCEYHC-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H37N5O4/c1-20-15-34-36(17-20)19-24-9-10-25(5-4-6-30(38)39)28(13-24)35-31(40)22(3)37-18-21(2)27-12-11-26(14-29(27)37)32(41)33-16-23-7-8-23/h9-15,17-18,22-23H,4-8,16,19H2,1-3H3,(H,33,41)(H,35,40)(H,38,39)/t22-/m1/s1.
What are the key properties of 4-[2-[[(2R)-2-[6-(cyclopropylmethylcarbamoyl)-3-methylindol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid?
4-[2-[[(2R)-2-[6-(cyclopropylmethylcarbamoyl)-3-methylindol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid has a molecular weight of 555.68 g/mol, XLogP of 5.25, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2R)-2-[6-(cyclopropylmethylcarbamoyl)-3-methylindol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid is sourced from PubChem (CID 166175787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).