2-[[6-[[[4-(1-benzylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C35H38N4O6S — CID 70815955

IUPAC2-[[6-[[[4-(1-benzylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(CN(Cc2ccc(C3(Cc4ccccc4)CC3)cc2)S(=O)(=O)c2ccccn2)n1
InChIInChI=1S/C35H38N4O6S/c1-34(2,3)45-33(42)39(25-32(40)41)30-13-9-12-29(37-30)24-38(46(43,44)31-14-7-8-21-36-31)23-27-15-17-28(18-16-27)35(19-20-35)22-26-10-5-4-6-11-26/h4-18,21H,19-20,22-25H2,1-3H3,(H,40,41)
InChIKeyFBZAARGCCHLOAG-UHFFFAOYSA-N
MW642.78 g/mol
LogP5.97
Rot. Bonds12

About 2-[[6-[[[4-(1-benzylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[[6-[[[4-(1-benzylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 70815955) has the molecular formula C35H38N4O6S and a molecular weight of 642.78 g/mol. Its IUPAC name is 2-[[6-[[[4-(1-benzylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[[4-(1-benzylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID70815955
Molecular FormulaC35H38N4O6S
Molecular Weight642.78 g/mol
Exact Mass642.25
IUPAC Name2-[[6-[[[4-(1-benzylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1cccc(CN(Cc2ccc(C3(Cc4ccccc4)CC3)cc2)S(=O)(=O)c2ccccn2)n1
InChIInChI=1S/C35H38N4O6S/c1-34(2,3)45-33(42)39(25-32(40)41)30-13-9-12-29(37-30)24-38(46(43,44)31-14-7-8-21-36-31)23-27-15-17-28(18-16-27)35(19-20-35)22-26-10-5-4-6-11-26/h4-18,21H,19-20,22-25H2,1-3H3,(H,40,41)
InChIKeyFBZAARGCCHLOAG-UHFFFAOYSA-N
XLogP5.97
TPSA130.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.78
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[4-(1-benzylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[[4-(1-benzylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 70815955) is 2-[[6-[[[4-(1-benzylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[[4-(1-benzylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[[4-(1-benzylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)c1cccc(CN(Cc2ccc(C3(Cc4ccccc4)CC3)cc2)S(=O)(=O)c2ccccn2)n1.
What is the InChIKey of 2-[[6-[[[4-(1-benzylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is FBZAARGCCHLOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O6S/c1-34(2,3)45-33(42)39(25-32(40)41)30-13-9-12-29(37-30)24-38(46(43,44)31-14-7-8-21-36-31)23-27-15-17-28(18-16-27)35(19-20-35)22-26-10-5-4-6-11-26/h4-18,21H,19-20,22-25H2,1-3H3,(H,40,41).
What are the key properties of 2-[[6-[[[4-(1-benzylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[[6-[[[4-(1-benzylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 642.78 g/mol, XLogP of 5.97, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[[4-(1-benzylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 70815955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).