3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid

C35H40N4O6S — CID 66717709

IUPAC3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid
SMILESCC(C)(C)OC(=O)N(c1cccc(C(Cc2ccc(-c3ccccc3)cc2)NS(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C35H40N4O6S/c1-34(2,3)31(32(40)41)39(33(42)45-35(4,5)6)30-16-10-15-28(37-30)29(38-46(43,44)27-14-11-21-36-23-27)22-24-17-19-26(20-18-24)25-12-8-7-9-13-25/h7-21,23,29,31,38H,22H2,1-6H3,(H,40,41)
InChIKeyFRPNRDSCEIPFCE-UHFFFAOYSA-N
MW644.79 g/mol
LogP6.65
Rot. Bonds10

About 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid

3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid (PubChem CID 66717709) has the molecular formula C35H40N4O6S and a molecular weight of 644.79 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid
PubChem CID66717709
Molecular FormulaC35H40N4O6S
Molecular Weight644.79 g/mol
Exact Mass644.27
IUPAC Name3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid
SMILESCC(C)(C)OC(=O)N(c1cccc(C(Cc2ccc(-c3ccccc3)cc2)NS(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C35H40N4O6S/c1-34(2,3)31(32(40)41)39(33(42)45-35(4,5)6)30-16-10-15-28(37-30)29(38-46(43,44)27-14-11-21-36-23-27)22-24-17-19-26(20-18-24)25-12-8-7-9-13-25/h7-21,23,29,31,38H,22H2,1-6H3,(H,40,41)
InChIKeyFRPNRDSCEIPFCE-UHFFFAOYSA-N
XLogP6.65
TPSA138.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.79
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid (CID 66717709) is 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid is CC(C)(C)OC(=O)N(c1cccc(C(Cc2ccc(-c3ccccc3)cc2)NS(=O)(=O)c2cccnc2)n1)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid?
The InChIKey is FRPNRDSCEIPFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O6S/c1-34(2,3)31(32(40)41)39(33(42)45-35(4,5)6)30-16-10-15-28(37-30)29(38-46(43,44)27-14-11-21-36-23-27)22-24-17-19-26(20-18-24)25-12-8-7-9-13-25/h7-21,23,29,31,38H,22H2,1-6H3,(H,40,41).
What are the key properties of 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid?
3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid has a molecular weight of 644.79 g/mol, XLogP of 6.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[2-(4-phenylphenyl)-1-(pyridin-3-ylsulfonylamino)ethyl]-2-pyridinyl]amino]butanoic acid is sourced from PubChem (CID 66717709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).