4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoic acid

C26H26N4O6 — CID 56835875

IUPAC4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoic acid
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)CCC(=O)O)cccc12
InChIInChI=1S/C26H26N4O6/c1-16-15-29(25(35)17-6-3-2-4-7-17)12-13-30(16)26(36)24(34)19-14-27-23-18(19)8-5-9-20(23)28-21(31)10-11-22(32)33/h2-9,14,16,27H,10-13,15H2,1H3,(H,28,31)(H,32,33)/t16-/m1/s1
InChIKeyNPKMURFFLNGMCJ-MRXNPFEDSA-N
MW490.52 g/mol
LogP2.53
Rot. Bonds7

About 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoic acid

4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoic acid (PubChem CID 56835875) has the molecular formula C26H26N4O6 and a molecular weight of 490.52 g/mol. Its IUPAC name is 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoic acid
PubChem CID56835875
Molecular FormulaC26H26N4O6
Molecular Weight490.52 g/mol
Exact Mass490.19
IUPAC Name4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoic acid
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)CCC(=O)O)cccc12
InChIInChI=1S/C26H26N4O6/c1-16-15-29(25(35)17-6-3-2-4-7-17)12-13-30(16)26(36)24(34)19-14-27-23-18(19)8-5-9-20(23)28-21(31)10-11-22(32)33/h2-9,14,16,27H,10-13,15H2,1H3,(H,28,31)(H,32,33)/t16-/m1/s1
InChIKeyNPKMURFFLNGMCJ-MRXNPFEDSA-N
XLogP2.53
TPSA139.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoic acid (CID 56835875) is 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoic acid is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)CCC(=O)O)cccc12.
What is the InChIKey of 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoic acid?
The InChIKey is NPKMURFFLNGMCJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H26N4O6/c1-16-15-29(25(35)17-6-3-2-4-7-17)12-13-30(16)26(36)24(34)19-14-27-23-18(19)8-5-9-20(23)28-21(31)10-11-22(32)33/h2-9,14,16,27H,10-13,15H2,1H3,(H,28,31)(H,32,33)/t16-/m1/s1.
What are the key properties of 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoic acid?
4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoic acid has a molecular weight of 490.52 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 56835875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).