4-[2-[[(2S)-2-[3-methyl-5-(methylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid

C29H33N5O4 — CID 146509642

IUPAC4-[2-[[(2S)-2-[3-methyl-5-(methylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid
SMILESCNC(=O)c1ccc2c(c1)c(C)cn2[C@@H](C)C(=O)Nc1cc(Cn2cc(C)cn2)ccc1CCCC(=O)O
InChIInChI=1S/C29H33N5O4/c1-18-14-31-33(15-18)17-21-8-9-22(6-5-7-27(35)36)25(12-21)32-28(37)20(3)34-16-19(2)24-13-23(29(38)30-4)10-11-26(24)34/h8-16,20H,5-7,17H2,1-4H3,(H,30,38)(H,32,37)(H,35,36)/t20-/m0/s1
InChIKeyNZEQGIGOCVRISQ-FQEVSTJZSA-N
MW515.61 g/mol
LogP4.47
Rot. Bonds10

About 4-[2-[[(2S)-2-[3-methyl-5-(methylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid

4-[2-[[(2S)-2-[3-methyl-5-(methylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid (PubChem CID 146509642) has the molecular formula C29H33N5O4 and a molecular weight of 515.61 g/mol. Its IUPAC name is 4-[2-[[(2S)-2-[3-methyl-5-(methylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[[(2S)-2-[3-methyl-5-(methylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid
PubChem CID146509642
Molecular FormulaC29H33N5O4
Molecular Weight515.61 g/mol
Exact Mass515.25
IUPAC Name4-[2-[[(2S)-2-[3-methyl-5-(methylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid
SMILESCNC(=O)c1ccc2c(c1)c(C)cn2[C@@H](C)C(=O)Nc1cc(Cn2cc(C)cn2)ccc1CCCC(=O)O
InChIInChI=1S/C29H33N5O4/c1-18-14-31-33(15-18)17-21-8-9-22(6-5-7-27(35)36)25(12-21)32-28(37)20(3)34-16-19(2)24-13-23(29(38)30-4)10-11-26(24)34/h8-16,20H,5-7,17H2,1-4H3,(H,30,38)(H,32,37)(H,35,36)/t20-/m0/s1
InChIKeyNZEQGIGOCVRISQ-FQEVSTJZSA-N
XLogP4.47
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-2-[3-methyl-5-(methylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid?
The IUPAC name of 4-[2-[[(2S)-2-[3-methyl-5-(methylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid (CID 146509642) is 4-[2-[[(2S)-2-[3-methyl-5-(methylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[2-[[(2S)-2-[3-methyl-5-(methylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid?
The canonical SMILES for 4-[2-[[(2S)-2-[3-methyl-5-(methylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid is CNC(=O)c1ccc2c(c1)c(C)cn2[C@@H](C)C(=O)Nc1cc(Cn2cc(C)cn2)ccc1CCCC(=O)O.
What is the InChIKey of 4-[2-[[(2S)-2-[3-methyl-5-(methylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid?
The InChIKey is NZEQGIGOCVRISQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H33N5O4/c1-18-14-31-33(15-18)17-21-8-9-22(6-5-7-27(35)36)25(12-21)32-28(37)20(3)34-16-19(2)24-13-23(29(38)30-4)10-11-26(24)34/h8-16,20H,5-7,17H2,1-4H3,(H,30,38)(H,32,37)(H,35,36)/t20-/m0/s1.
What are the key properties of 4-[2-[[(2S)-2-[3-methyl-5-(methylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid?
4-[2-[[(2S)-2-[3-methyl-5-(methylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid has a molecular weight of 515.61 g/mol, XLogP of 4.47, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-2-[3-methyl-5-(methylcarbamoyl)indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid is sourced from PubChem (CID 146509642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).