4-[4-cyano-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid

C25H26N4O4 — CID 166175801

IUPAC4-[4-cyano-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid
SMILESCNC(=O)c1ccc2c(C)cn([C@H](C)C(=O)Nc3cc(C#N)ccc3CCCC(=O)O)c2c1
InChIInChI=1S/C25H26N4O4/c1-15-14-29(22-12-19(25(33)27-3)9-10-20(15)22)16(2)24(32)28-21-11-17(13-26)7-8-18(21)5-4-6-23(30)31/h7-12,14,16H,4-6H2,1-3H3,(H,27,33)(H,28,32)(H,30,31)/t16-/m1/s1
InChIKeyZCIQUYPVESZSHD-MRXNPFEDSA-N
MW446.51 g/mol
LogP3.79
Rot. Bonds8

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

4-[4-cyano-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid (PubChem CID 166175801) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 4-[4-cyano-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-cyano-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid
PubChem CID166175801
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name4-[4-cyano-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid
SMILESCNC(=O)c1ccc2c(C)cn([C@H](C)C(=O)Nc3cc(C#N)ccc3CCCC(=O)O)c2c1
InChIInChI=1S/C25H26N4O4/c1-15-14-29(22-12-19(25(33)27-3)9-10-20(15)22)16(2)24(32)28-21-11-17(13-26)7-8-18(21)5-4-6-23(30)31/h7-12,14,16H,4-6H2,1-3H3,(H,27,33)(H,28,32)(H,30,31)/t16-/m1/s1
InChIKeyZCIQUYPVESZSHD-MRXNPFEDSA-N
XLogP3.79
TPSA124.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid?
The IUPAC name of 4-[4-cyano-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid (CID 166175801) is 4-[4-cyano-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-cyano-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid?
The canonical SMILES for 4-[4-cyano-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid is CNC(=O)c1ccc2c(C)cn([C@H](C)C(=O)Nc3cc(C#N)ccc3CCCC(=O)O)c2c1.
What is the InChIKey of 4-[4-cyano-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid?
The InChIKey is ZCIQUYPVESZSHD-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-15-14-29(22-12-19(25(33)27-3)9-10-20(15)22)16(2)24(32)28-21-11-17(13-26)7-8-18(21)5-4-6-23(30)31/h7-12,14,16H,4-6H2,1-3H3,(H,27,33)(H,28,32)(H,30,31)/t16-/m1/s1.
What are the key properties of 4-[4-cyano-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid?
4-[4-cyano-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid has a molecular weight of 446.51 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-2-[[(2R)-2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 166175801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).