2-[[(5R)-3,8-dimethyl-7-oxo-1-tricyclo[3.2.1.03,8]octanyl]methylsulfonylamino]-3-[4-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid

C33H36N4O6S — CID 142000080

IUPAC2-[[(5R)-3,8-dimethyl-7-oxo-1-tricyclo[3.2.1.03,8]octanyl]methylsulfonylamino]-3-[4-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid
SMILESCC12C[C@@H]3CC(=O)C(CS(=O)(=O)NC(Cc4ccc(-c5cccc(NC(=O)NCc6ccncc6)c5)cc4)C(=O)O)(C1)C32C
InChIInChI=1S/C33H36N4O6S/c1-31-17-25-16-28(38)33(19-31,32(25,31)2)20-44(42,43)37-27(29(39)40)14-21-6-8-23(9-7-21)24-4-3-5-26(15-24)36-30(41)35-18-22-10-12-34-13-11-22/h3-13,15,25,27,37H,14,16-20H2,1-2H3,(H,39,40)(H2,35,36,41)/t25-,27?,31?,32?,33?/m0/s1
InChIKeyLBYMJAFLZBJEEH-ZQFXHMPQSA-N
MW616.74 g/mol
LogP4.38
Rot. Bonds11

About 2-[[(5R)-3,8-dimethyl-7-oxo-1-tricyclo[3.2.1.03,8]octanyl]methylsulfonylamino]-3-[4-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid

2-[[(5R)-3,8-dimethyl-7-oxo-1-tricyclo[3.2.1.03,8]octanyl]methylsulfonylamino]-3-[4-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid (PubChem CID 142000080) has the molecular formula C33H36N4O6S and a molecular weight of 616.74 g/mol. Its IUPAC name is 2-[[(5R)-3,8-dimethyl-7-oxo-1-tricyclo[3.2.1.03,8]octanyl]methylsulfonylamino]-3-[4-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[(5R)-3,8-dimethyl-7-oxo-1-tricyclo[3.2.1.03,8]octanyl]methylsulfonylamino]-3-[4-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid
PubChem CID142000080
Molecular FormulaC33H36N4O6S
Molecular Weight616.74 g/mol
Exact Mass616.24
IUPAC Name2-[[(5R)-3,8-dimethyl-7-oxo-1-tricyclo[3.2.1.03,8]octanyl]methylsulfonylamino]-3-[4-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid
SMILESCC12C[C@@H]3CC(=O)C(CS(=O)(=O)NC(Cc4ccc(-c5cccc(NC(=O)NCc6ccncc6)c5)cc4)C(=O)O)(C1)C32C
InChIInChI=1S/C33H36N4O6S/c1-31-17-25-16-28(38)33(19-31,32(25,31)2)20-44(42,43)37-27(29(39)40)14-21-6-8-23(9-7-21)24-4-3-5-26(15-24)36-30(41)35-18-22-10-12-34-13-11-22/h3-13,15,25,27,37H,14,16-20H2,1-2H3,(H,39,40)(H2,35,36,41)/t25-,27?,31?,32?,33?/m0/s1
InChIKeyLBYMJAFLZBJEEH-ZQFXHMPQSA-N
XLogP4.38
TPSA154.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.74
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[(5R)-3,8-dimethyl-7-oxo-1-tricyclo[3.2.1.03,8]octanyl]methylsulfonylamino]-3-[4-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid with MolForge

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Related Compounds

2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-(ethylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 22092755
2-[(2,2-dimethyl-5-oxo-6-tricyclo[4.2.0.01,3]octanyl)methylsulfonylamino]-3-[4-[3-(phenylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 142000205
(2S)-2-(ethylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 59901379
(2S)-2-(prop-2-enylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 59901356
(2S)-3-[4-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 59901393
2-[(2-methylphenyl)sulfonylamino]-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 22092793
(2S)-2-(ethoxycarbonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 57072874
(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]-3-[4-[4-methyl-3-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 59901385
2-methyl-N-[[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]methyl]cyclopropane-1-carboxamide
CID 56823788
3-pyridin-3-yl-2-[[2-[[3-(pyridin-4-ylmethylcarbamoylamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 70202825
3-[4-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 22092875
(2S)-3-[3-[4-(pyridin-4-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 59876674

Frequently Asked Questions

What is the IUPAC name of 2-[[(5R)-3,8-dimethyl-7-oxo-1-tricyclo[3.2.1.03,8]octanyl]methylsulfonylamino]-3-[4-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid?
The IUPAC name of 2-[[(5R)-3,8-dimethyl-7-oxo-1-tricyclo[3.2.1.03,8]octanyl]methylsulfonylamino]-3-[4-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid (CID 142000080) is 2-[[(5R)-3,8-dimethyl-7-oxo-1-tricyclo[3.2.1.03,8]octanyl]methylsulfonylamino]-3-[4-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[[(5R)-3,8-dimethyl-7-oxo-1-tricyclo[3.2.1.03,8]octanyl]methylsulfonylamino]-3-[4-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-[[(5R)-3,8-dimethyl-7-oxo-1-tricyclo[3.2.1.03,8]octanyl]methylsulfonylamino]-3-[4-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid is CC12C[C@@H]3CC(=O)C(CS(=O)(=O)NC(Cc4ccc(-c5cccc(NC(=O)NCc6ccncc6)c5)cc4)C(=O)O)(C1)C32C.
What is the InChIKey of 2-[[(5R)-3,8-dimethyl-7-oxo-1-tricyclo[3.2.1.03,8]octanyl]methylsulfonylamino]-3-[4-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid?
The InChIKey is LBYMJAFLZBJEEH-ZQFXHMPQSA-N. The full InChI is InChI=1S/C33H36N4O6S/c1-31-17-25-16-28(38)33(19-31,32(25,31)2)20-44(42,43)37-27(29(39)40)14-21-6-8-23(9-7-21)24-4-3-5-26(15-24)36-30(41)35-18-22-10-12-34-13-11-22/h3-13,15,25,27,37H,14,16-20H2,1-2H3,(H,39,40)(H2,35,36,41)/t25-,27?,31?,32?,33?/m0/s1.
What are the key properties of 2-[[(5R)-3,8-dimethyl-7-oxo-1-tricyclo[3.2.1.03,8]octanyl]methylsulfonylamino]-3-[4-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid?
2-[[(5R)-3,8-dimethyl-7-oxo-1-tricyclo[3.2.1.03,8]octanyl]methylsulfonylamino]-3-[4-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid has a molecular weight of 616.74 g/mol, XLogP of 4.38, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5R)-3,8-dimethyl-7-oxo-1-tricyclo[3.2.1.03,8]octanyl]methylsulfonylamino]-3-[4-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 142000080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).