2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C30H37N3O6S — CID 70816514

IUPAC2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(CN(Cc2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C30H37N3O6S/c1-29(2,3)23-17-15-22(16-18-23)19-32(40(37,38)25-12-8-7-9-13-25)20-24-11-10-14-26(31-24)33(21-27(34)35)28(36)39-30(4,5)6/h7-18H,19-21H2,1-6H3,(H,34,35)
InChIKeyUCFXICQXJGNWCO-UHFFFAOYSA-N
MW567.71 g/mol
LogP5.60
Rot. Bonds9

About 2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 70816514) has the molecular formula C30H37N3O6S and a molecular weight of 567.71 g/mol. Its IUPAC name is 2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID70816514
Molecular FormulaC30H37N3O6S
Molecular Weight567.71 g/mol
Exact Mass567.24
IUPAC Name2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(CN(Cc2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C30H37N3O6S/c1-29(2,3)23-17-15-22(16-18-23)19-32(40(37,38)25-12-8-7-9-13-25)20-24-11-10-14-26(31-24)33(21-27(34)35)28(36)39-30(4,5)6/h7-18H,19-21H2,1-6H3,(H,34,35)
InChIKeyUCFXICQXJGNWCO-UHFFFAOYSA-N
XLogP5.60
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.71
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[6-[[(3-fluorophenyl)sulfonyl-[[4-(2-methylhexan-2-yl)phenyl]methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 70815612
2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 66717803
2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 118689988
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(4-pyridin-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate
CID 123390450
2-[[6-[[[4-(1-benzylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 70815955
2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(3-propylphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 118690010
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(1-propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate
CID 123219537
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[(6-phenylpyridazin-3-yl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate
CID 91444304
tert-butyl 2-[[6-[[(3,4-diethylphenyl)methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 123267196
tert-butyl 2-[[6-[[(4-tert-butylphenyl)methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 86672304
2-[[6-[[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 53259984
3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride
CID 155521506

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 70816514) is 2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)c1cccc(CN(Cc2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccccc2)n1.
What is the InChIKey of 2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is UCFXICQXJGNWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O6S/c1-29(2,3)23-17-15-22(16-18-23)19-32(40(37,38)25-12-8-7-9-13-25)20-24-11-10-14-26(31-24)33(21-27(34)35)28(36)39-30(4,5)6/h7-18H,19-21H2,1-6H3,(H,34,35).
What are the key properties of 2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 567.71 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[benzenesulfonyl-[(4-tert-butylphenyl)methyl]amino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 70816514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).