3-[[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]amino]piperidin-1-yl]benzoyl]amino]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C36H44N6O7S — CID 87099859

IUPAC3-[[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]amino]piperidin-1-yl]benzoyl]amino]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC(CC(=O)O)NC(=O)c2ccc(N3CCC(Nc4nc5ccccc5n4C(=O)OC(C)(C)C)CC3)cc2)c(C)c1
InChIInChI=1S/C36H44N6O7S/c1-22-19-23(2)32(24(3)20-22)50(47,48)40-30(21-31(43)44)39-33(45)25-11-13-27(14-12-25)41-17-15-26(16-18-41)37-34-38-28-9-7-8-10-29(28)42(34)35(46)49-36(4,5)6/h7-14,19-20,26,30,40H,15-18,21H2,1-6H3,(H,37,38)(H,39,45)(H,43,44)
InChIKeyBDCUTVXOGWVFBF-UHFFFAOYSA-N
MW704.85 g/mol
LogP5.33
Rot. Bonds10

About 3-[[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]amino]piperidin-1-yl]benzoyl]amino]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

3-[[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]amino]piperidin-1-yl]benzoyl]amino]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 87099859) has the molecular formula C36H44N6O7S and a molecular weight of 704.85 g/mol. Its IUPAC name is 3-[[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]amino]piperidin-1-yl]benzoyl]amino]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]amino]piperidin-1-yl]benzoyl]amino]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID87099859
Molecular FormulaC36H44N6O7S
Molecular Weight704.85 g/mol
Exact Mass704.30
IUPAC Name3-[[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]amino]piperidin-1-yl]benzoyl]amino]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC(CC(=O)O)NC(=O)c2ccc(N3CCC(Nc4nc5ccccc5n4C(=O)OC(C)(C)C)CC3)cc2)c(C)c1
InChIInChI=1S/C36H44N6O7S/c1-22-19-23(2)32(24(3)20-22)50(47,48)40-30(21-31(43)44)39-33(45)25-11-13-27(14-12-25)41-17-15-26(16-18-41)37-34-38-28-9-7-8-10-29(28)42(34)35(46)49-36(4,5)6/h7-14,19-20,26,30,40H,15-18,21H2,1-6H3,(H,37,38)(H,39,45)(H,43,44)
InChIKeyBDCUTVXOGWVFBF-UHFFFAOYSA-N
XLogP5.33
TPSA171.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.85
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[(4-methoxyphenyl)sulfonylamino]-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
CID 87099974
tert-butyl 4-[[1-[2-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 22711809
tert-butyl 3-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 71634452
tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate
CID 91410448
tert-butyl 2-[2-(methylamino)-2-phenylethyl]benzimidazole-1-carboxylate
CID 82038432
tert-butyl 4-[[1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 70320737
tert-butyl N-[1-(2-ethylquinolin-4-yl)piperidin-4-yl]carbamate
CID 133400609
tert-butyl (3S)-3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 97171751
2-ethyl-N-[1-(4-ethylsulfonylphenyl)piperidin-4-yl]quinolin-4-amine
CID 133405160
tert-butyl 4-[4-methyl-3-(1-naphthalen-1-ylethylcarbamoyl)anilino]piperidine-1-carboxylate
CID 164866070
benzenesulfonyl 2-amino-2-methyl-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate
CID 174367600
tert-butyl 3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate
CID 71629675

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]amino]piperidin-1-yl]benzoyl]amino]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]amino]piperidin-1-yl]benzoyl]amino]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 87099859) is 3-[[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]amino]piperidin-1-yl]benzoyl]amino]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]amino]piperidin-1-yl]benzoyl]amino]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]amino]piperidin-1-yl]benzoyl]amino]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)NC(CC(=O)O)NC(=O)c2ccc(N3CCC(Nc4nc5ccccc5n4C(=O)OC(C)(C)C)CC3)cc2)c(C)c1.
What is the InChIKey of 3-[[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]amino]piperidin-1-yl]benzoyl]amino]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is BDCUTVXOGWVFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O7S/c1-22-19-23(2)32(24(3)20-22)50(47,48)40-30(21-31(43)44)39-33(45)25-11-13-27(14-12-25)41-17-15-26(16-18-41)37-34-38-28-9-7-8-10-29(28)42(34)35(46)49-36(4,5)6/h7-14,19-20,26,30,40H,15-18,21H2,1-6H3,(H,37,38)(H,39,45)(H,43,44).
What are the key properties of 3-[[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]amino]piperidin-1-yl]benzoyl]amino]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
3-[[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]amino]piperidin-1-yl]benzoyl]amino]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 704.85 g/mol, XLogP of 5.33, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]amino]piperidin-1-yl]benzoyl]amino]-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 87099859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).