tert-butyl 2-[[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C38H45N3O7S — CID 131746340

IUPACtert-butyl 2-[[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCCOc1cccc(-c2ccc(CNC(c3cccc(N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n3)S(=O)(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C38H45N3O7S/c1-8-46-30-15-12-14-29(24-30)28-22-20-27(21-23-28)25-39-35(49(44,45)31-16-10-9-11-17-31)32-18-13-19-33(40-32)41(36(43)48-38(5,6)7)26-34(42)47-37(2,3)4/h9-24,35,39H,8,25-26H2,1-7H3
InChIKeyJKXUNRPKCOZIPD-UHFFFAOYSA-N
MW687.86 g/mol
LogP7.49
Rot. Bonds12

About tert-butyl 2-[[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

tert-butyl 2-[[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 131746340) has the molecular formula C38H45N3O7S and a molecular weight of 687.86 g/mol. Its IUPAC name is tert-butyl 2-[[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID131746340
Molecular FormulaC38H45N3O7S
Molecular Weight687.86 g/mol
Exact Mass687.30
IUPAC Nametert-butyl 2-[[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCCOc1cccc(-c2ccc(CNC(c3cccc(N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n3)S(=O)(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C38H45N3O7S/c1-8-46-30-15-12-14-29(24-30)28-22-20-27(21-23-28)25-39-35(49(44,45)31-16-10-9-11-17-31)32-18-13-19-33(40-32)41(36(43)48-38(5,6)7)26-34(42)47-37(2,3)4/h9-24,35,39H,8,25-26H2,1-7H3
InChIKeyJKXUNRPKCOZIPD-UHFFFAOYSA-N
XLogP7.49
TPSA124.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.86
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 131746340) is tert-butyl 2-[[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is CCOc1cccc(-c2ccc(CNC(c3cccc(N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n3)S(=O)(=O)c3ccccc3)cc2)c1.
What is the InChIKey of tert-butyl 2-[[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is JKXUNRPKCOZIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N3O7S/c1-8-46-30-15-12-14-29(24-30)28-22-20-27(21-23-28)25-39-35(49(44,45)31-16-10-9-11-17-31)32-18-13-19-33(40-32)41(36(43)48-38(5,6)7)26-34(42)47-37(2,3)4/h9-24,35,39H,8,25-26H2,1-7H3.
What are the key properties of tert-butyl 2-[[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
tert-butyl 2-[[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 687.86 g/mol, XLogP of 7.49, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[6-[benzenesulfonyl-[[4-(3-ethoxyphenyl)phenyl]methylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 131746340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).