2-[[6-[1-amino-2-[4-(3-methylpentan-3-yl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C31H40N4O6S — CID 70816710

IUPAC2-[[6-[1-amino-2-[4-(3-methylpentan-3-yl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCCC(C)(CC)c1ccc(CC(N)(c2cccc(N(CC(=O)O)C(=O)OC(C)(C)C)n2)S(=O)(=O)c2cccnc2)cc1
InChIInChI=1S/C31H40N4O6S/c1-7-30(6,8-2)23-16-14-22(15-17-23)19-31(32,42(39,40)24-11-10-18-33-20-24)25-12-9-13-26(34-25)35(21-27(36)37)28(38)41-29(3,4)5/h9-18,20H,7-8,19,21,32H2,1-6H3,(H,36,37)
InChIKeyWTDMXUXDOUEKKS-UHFFFAOYSA-N
MW596.75 g/mol
LogP5.21
Rot. Bonds11

About 2-[[6-[1-amino-2-[4-(3-methylpentan-3-yl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[[6-[1-amino-2-[4-(3-methylpentan-3-yl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 70816710) has the molecular formula C31H40N4O6S and a molecular weight of 596.75 g/mol. Its IUPAC name is 2-[[6-[1-amino-2-[4-(3-methylpentan-3-yl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[1-amino-2-[4-(3-methylpentan-3-yl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID70816710
Molecular FormulaC31H40N4O6S
Molecular Weight596.75 g/mol
Exact Mass596.27
IUPAC Name2-[[6-[1-amino-2-[4-(3-methylpentan-3-yl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCCC(C)(CC)c1ccc(CC(N)(c2cccc(N(CC(=O)O)C(=O)OC(C)(C)C)n2)S(=O)(=O)c2cccnc2)cc1
InChIInChI=1S/C31H40N4O6S/c1-7-30(6,8-2)23-16-14-22(15-17-23)19-31(32,42(39,40)24-11-10-18-33-20-24)25-12-9-13-26(34-25)35(21-27(36)37)28(38)41-29(3,4)5/h9-18,20H,7-8,19,21,32H2,1-6H3,(H,36,37)
InChIKeyWTDMXUXDOUEKKS-UHFFFAOYSA-N
XLogP5.21
TPSA152.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.75
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[6-[1-amino-2-[4-(3-methylpentan-3-yl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-amino-2-[4-(3-methylpentan-3-yl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[1-amino-2-[4-(3-methylpentan-3-yl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 70816710) is 2-[[6-[1-amino-2-[4-(3-methylpentan-3-yl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[1-amino-2-[4-(3-methylpentan-3-yl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[1-amino-2-[4-(3-methylpentan-3-yl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CCC(C)(CC)c1ccc(CC(N)(c2cccc(N(CC(=O)O)C(=O)OC(C)(C)C)n2)S(=O)(=O)c2cccnc2)cc1.
What is the InChIKey of 2-[[6-[1-amino-2-[4-(3-methylpentan-3-yl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is WTDMXUXDOUEKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O6S/c1-7-30(6,8-2)23-16-14-22(15-17-23)19-31(32,42(39,40)24-11-10-18-33-20-24)25-12-9-13-26(34-25)35(21-27(36)37)28(38)41-29(3,4)5/h9-18,20H,7-8,19,21,32H2,1-6H3,(H,36,37).
What are the key properties of 2-[[6-[1-amino-2-[4-(3-methylpentan-3-yl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[[6-[1-amino-2-[4-(3-methylpentan-3-yl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 596.75 g/mol, XLogP of 5.21, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[1-amino-2-[4-(3-methylpentan-3-yl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 70816710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).