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

C32H39N5O4 — CID 166175784

IUPAC4-[2-[[(2R)-2-[3-methyl-6-[methyl(propyl)carbamoyl]indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid
SMILESCCCN(C)C(=O)c1ccc2c(C)cn([C@H](C)C(=O)Nc3cc(Cn4cc(C)cn4)ccc3CCCC(=O)O)c2c1
InChIInChI=1S/C32H39N5O4/c1-6-14-35(5)32(41)26-12-13-27-22(3)19-37(29(27)16-26)23(4)31(40)34-28-15-24(20-36-18-21(2)17-33-36)10-11-25(28)8-7-9-30(38)39/h10-13,15-19,23H,6-9,14,20H2,1-5H3,(H,34,40)(H,38,39)/t23-/m1/s1
InChIKeySDGGVGVPIFRAKD-HSZRJFAPSA-N
MW557.70 g/mol
LogP5.59
Rot. Bonds12

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

4-[2-[[(2R)-2-[3-methyl-6-[methyl(propyl)carbamoyl]indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid (PubChem CID 166175784) has the molecular formula C32H39N5O4 and a molecular weight of 557.70 g/mol. Its IUPAC name is 4-[2-[[(2R)-2-[3-methyl-6-[methyl(propyl)carbamoyl]indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[[(2R)-2-[3-methyl-6-[methyl(propyl)carbamoyl]indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid
PubChem CID166175784
Molecular FormulaC32H39N5O4
Molecular Weight557.70 g/mol
Exact Mass557.30
IUPAC Name4-[2-[[(2R)-2-[3-methyl-6-[methyl(propyl)carbamoyl]indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid
SMILESCCCN(C)C(=O)c1ccc2c(C)cn([C@H](C)C(=O)Nc3cc(Cn4cc(C)cn4)ccc3CCCC(=O)O)c2c1
InChIInChI=1S/C32H39N5O4/c1-6-14-35(5)32(41)26-12-13-27-22(3)19-37(29(27)16-26)23(4)31(40)34-28-15-24(20-36-18-21(2)17-33-36)10-11-25(28)8-7-9-30(38)39/h10-13,15-19,23H,6-9,14,20H2,1-5H3,(H,34,40)(H,38,39)/t23-/m1/s1
InChIKeySDGGVGVPIFRAKD-HSZRJFAPSA-N
XLogP5.59
TPSA109.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.70
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2R)-2-[3-methyl-6-[methyl(propyl)carbamoyl]indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid?
The IUPAC name of 4-[2-[[(2R)-2-[3-methyl-6-[methyl(propyl)carbamoyl]indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid (CID 166175784) is 4-[2-[[(2R)-2-[3-methyl-6-[methyl(propyl)carbamoyl]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-methyl-6-[methyl(propyl)carbamoyl]indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid?
The canonical SMILES for 4-[2-[[(2R)-2-[3-methyl-6-[methyl(propyl)carbamoyl]indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid is CCCN(C)C(=O)c1ccc2c(C)cn([C@H](C)C(=O)Nc3cc(Cn4cc(C)cn4)ccc3CCCC(=O)O)c2c1.
What is the InChIKey of 4-[2-[[(2R)-2-[3-methyl-6-[methyl(propyl)carbamoyl]indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid?
The InChIKey is SDGGVGVPIFRAKD-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H39N5O4/c1-6-14-35(5)32(41)26-12-13-27-22(3)19-37(29(27)16-26)23(4)31(40)34-28-15-24(20-36-18-21(2)17-33-36)10-11-25(28)8-7-9-30(38)39/h10-13,15-19,23H,6-9,14,20H2,1-5H3,(H,34,40)(H,38,39)/t23-/m1/s1.
What are the key properties of 4-[2-[[(2R)-2-[3-methyl-6-[methyl(propyl)carbamoyl]indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid?
4-[2-[[(2R)-2-[3-methyl-6-[methyl(propyl)carbamoyl]indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid has a molecular weight of 557.70 g/mol, XLogP of 5.59, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2R)-2-[3-methyl-6-[methyl(propyl)carbamoyl]indol-1-yl]propanoyl]amino]-4-[(4-methylpyrazol-1-yl)methyl]phenyl]butanoic acid is sourced from PubChem (CID 166175784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).