5-methyl-3-[[(2R)-1-[1-[methyl(pyridin-4-yl)carbamoyl]indol-3-yl]propan-2-yl]carbamoyl]hexanoic acid

C26H32N4O4 — CID 57281351

IUPAC5-methyl-3-[[(2R)-1-[1-[methyl(pyridin-4-yl)carbamoyl]indol-3-yl]propan-2-yl]carbamoyl]hexanoic acid
SMILESCC(C)CC(CC(=O)O)C(=O)N[C@H](C)Cc1cn(C(=O)N(C)c2ccncc2)c2ccccc12
InChIInChI=1S/C26H32N4O4/c1-17(2)13-19(15-24(31)32)25(33)28-18(3)14-20-16-30(23-8-6-5-7-22(20)23)26(34)29(4)21-9-11-27-12-10-21/h5-12,16-19H,13-15H2,1-4H3,(H,28,33)(H,31,32)/t18-,19?/m1/s1
InChIKeyVAWOHAAHXOJKQT-MRTLOADZSA-N
MW464.57 g/mol
LogP4.32
Rot. Bonds9

About 5-methyl-3-[[(2R)-1-[1-[methyl(pyridin-4-yl)carbamoyl]indol-3-yl]propan-2-yl]carbamoyl]hexanoic acid

5-methyl-3-[[(2R)-1-[1-[methyl(pyridin-4-yl)carbamoyl]indol-3-yl]propan-2-yl]carbamoyl]hexanoic acid (PubChem CID 57281351) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 5-methyl-3-[[(2R)-1-[1-[methyl(pyridin-4-yl)carbamoyl]indol-3-yl]propan-2-yl]carbamoyl]hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-[[(2R)-1-[1-[methyl(pyridin-4-yl)carbamoyl]indol-3-yl]propan-2-yl]carbamoyl]hexanoic acid
PubChem CID57281351
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name5-methyl-3-[[(2R)-1-[1-[methyl(pyridin-4-yl)carbamoyl]indol-3-yl]propan-2-yl]carbamoyl]hexanoic acid
SMILESCC(C)CC(CC(=O)O)C(=O)N[C@H](C)Cc1cn(C(=O)N(C)c2ccncc2)c2ccccc12
InChIInChI=1S/C26H32N4O4/c1-17(2)13-19(15-24(31)32)25(33)28-18(3)14-20-16-30(23-8-6-5-7-22(20)23)26(34)29(4)21-9-11-27-12-10-21/h5-12,16-19H,13-15H2,1-4H3,(H,28,33)(H,31,32)/t18-,19?/m1/s1
InChIKeyVAWOHAAHXOJKQT-MRTLOADZSA-N
XLogP4.32
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[(2R)-1-[1-[methyl(pyridin-4-yl)carbamoyl]indol-3-yl]propan-2-yl]carbamoyl]hexanoic acid?
The IUPAC name of 5-methyl-3-[[(2R)-1-[1-[methyl(pyridin-4-yl)carbamoyl]indol-3-yl]propan-2-yl]carbamoyl]hexanoic acid (CID 57281351) is 5-methyl-3-[[(2R)-1-[1-[methyl(pyridin-4-yl)carbamoyl]indol-3-yl]propan-2-yl]carbamoyl]hexanoic acid.
What is the SMILES notation for 5-methyl-3-[[(2R)-1-[1-[methyl(pyridin-4-yl)carbamoyl]indol-3-yl]propan-2-yl]carbamoyl]hexanoic acid?
The canonical SMILES for 5-methyl-3-[[(2R)-1-[1-[methyl(pyridin-4-yl)carbamoyl]indol-3-yl]propan-2-yl]carbamoyl]hexanoic acid is CC(C)CC(CC(=O)O)C(=O)N[C@H](C)Cc1cn(C(=O)N(C)c2ccncc2)c2ccccc12.
What is the InChIKey of 5-methyl-3-[[(2R)-1-[1-[methyl(pyridin-4-yl)carbamoyl]indol-3-yl]propan-2-yl]carbamoyl]hexanoic acid?
The InChIKey is VAWOHAAHXOJKQT-MRTLOADZSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-17(2)13-19(15-24(31)32)25(33)28-18(3)14-20-16-30(23-8-6-5-7-22(20)23)26(34)29(4)21-9-11-27-12-10-21/h5-12,16-19H,13-15H2,1-4H3,(H,28,33)(H,31,32)/t18-,19?/m1/s1.
What are the key properties of 5-methyl-3-[[(2R)-1-[1-[methyl(pyridin-4-yl)carbamoyl]indol-3-yl]propan-2-yl]carbamoyl]hexanoic acid?
5-methyl-3-[[(2R)-1-[1-[methyl(pyridin-4-yl)carbamoyl]indol-3-yl]propan-2-yl]carbamoyl]hexanoic acid has a molecular weight of 464.57 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[(2R)-1-[1-[methyl(pyridin-4-yl)carbamoyl]indol-3-yl]propan-2-yl]carbamoyl]hexanoic acid is sourced from PubChem (CID 57281351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).