1-[2-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]-1H-indol-5-yl]triazole-4,5-dicarboxylic acid

C35H35N7O6 — CID 22882051

IUPAC1-[2-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]-1H-indol-5-yl]triazole-4,5-dicarboxylic acid
SMILESCCC[C@H](NC(=O)c1cc2cc(-n3nnc(C(=O)O)c3C(=O)O)ccc2[nH]1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C35H35N7O6/c1-2-9-27(33(44)41-18-16-40(17-19-41)30(22-10-5-3-6-11-22)23-12-7-4-8-13-23)37-32(43)28-21-24-20-25(14-15-26(24)36-28)42-31(35(47)48)29(34(45)46)38-39-42/h3-8,10-15,20-21,27,30,36H,2,9,16-19H2,1H3,(H,37,43)(H,45,46)(H,47,48)/t27-/m0/s1
InChIKeyKXMCEARGGMQZCE-MHZLTWQESA-N
MW649.71 g/mol
LogP3.98
Rot. Bonds11

About 1-[2-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]-1H-indol-5-yl]triazole-4,5-dicarboxylic acid

1-[2-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]-1H-indol-5-yl]triazole-4,5-dicarboxylic acid (PubChem CID 22882051) has the molecular formula C35H35N7O6 and a molecular weight of 649.71 g/mol. Its IUPAC name is 1-[2-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]-1H-indol-5-yl]triazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name1-[2-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]-1H-indol-5-yl]triazole-4,5-dicarboxylic acid
PubChem CID22882051
Molecular FormulaC35H35N7O6
Molecular Weight649.71 g/mol
Exact Mass649.26
IUPAC Name1-[2-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]-1H-indol-5-yl]triazole-4,5-dicarboxylic acid
SMILESCCC[C@H](NC(=O)c1cc2cc(-n3nnc(C(=O)O)c3C(=O)O)ccc2[nH]1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C35H35N7O6/c1-2-9-27(33(44)41-18-16-40(17-19-41)30(22-10-5-3-6-11-22)23-12-7-4-8-13-23)37-32(43)28-21-24-20-25(14-15-26(24)36-28)42-31(35(47)48)29(34(45)46)38-39-42/h3-8,10-15,20-21,27,30,36H,2,9,16-19H2,1H3,(H,37,43)(H,45,46)(H,47,48)/t27-/m0/s1
InChIKeyKXMCEARGGMQZCE-MHZLTWQESA-N
XLogP3.98
TPSA173.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.71
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]-1H-indol-5-yl]triazole-4,5-dicarboxylic acid?
The IUPAC name of 1-[2-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]-1H-indol-5-yl]triazole-4,5-dicarboxylic acid (CID 22882051) is 1-[2-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]-1H-indol-5-yl]triazole-4,5-dicarboxylic acid.
What is the SMILES notation for 1-[2-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]-1H-indol-5-yl]triazole-4,5-dicarboxylic acid?
The canonical SMILES for 1-[2-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]-1H-indol-5-yl]triazole-4,5-dicarboxylic acid is CCC[C@H](NC(=O)c1cc2cc(-n3nnc(C(=O)O)c3C(=O)O)ccc2[nH]1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[2-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]-1H-indol-5-yl]triazole-4,5-dicarboxylic acid?
The InChIKey is KXMCEARGGMQZCE-MHZLTWQESA-N. The full InChI is InChI=1S/C35H35N7O6/c1-2-9-27(33(44)41-18-16-40(17-19-41)30(22-10-5-3-6-11-22)23-12-7-4-8-13-23)37-32(43)28-21-24-20-25(14-15-26(24)36-28)42-31(35(47)48)29(34(45)46)38-39-42/h3-8,10-15,20-21,27,30,36H,2,9,16-19H2,1H3,(H,37,43)(H,45,46)(H,47,48)/t27-/m0/s1.
What are the key properties of 1-[2-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]-1H-indol-5-yl]triazole-4,5-dicarboxylic acid?
1-[2-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]-1H-indol-5-yl]triazole-4,5-dicarboxylic acid has a molecular weight of 649.71 g/mol, XLogP of 3.98, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]-1H-indol-5-yl]triazole-4,5-dicarboxylic acid is sourced from PubChem (CID 22882051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).