2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-(ethylcarbamoylamino)phenyl]phenyl]propanoic acid

C28H35N3O6S — CID 22092755

IUPAC2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-(ethylcarbamoylamino)phenyl]phenyl]propanoic acid
SMILESCCNC(=O)Nc1cccc(-c2ccc(CC(NS(=O)(=O)CC34CCC(CC3=O)C4(C)C)C(=O)O)cc2)c1
InChIInChI=1S/C28H35N3O6S/c1-4-29-26(35)30-22-7-5-6-20(15-22)19-10-8-18(9-11-19)14-23(25(33)34)31-38(36,37)17-28-13-12-21(16-24(28)32)27(28,2)3/h5-11,15,21,23,31H,4,12-14,16-17H2,1-3H3,(H,33,34)(H2,29,30,35)
InChIKeyBWCQYDJQCIOVOC-UHFFFAOYSA-N
MW541.67 g/mol
LogP3.81
Rot. Bonds10

About 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-(ethylcarbamoylamino)phenyl]phenyl]propanoic acid

2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-(ethylcarbamoylamino)phenyl]phenyl]propanoic acid (PubChem CID 22092755) has the molecular formula C28H35N3O6S and a molecular weight of 541.67 g/mol. Its IUPAC name is 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-(ethylcarbamoylamino)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-(ethylcarbamoylamino)phenyl]phenyl]propanoic acid
PubChem CID22092755
Molecular FormulaC28H35N3O6S
Molecular Weight541.67 g/mol
Exact Mass541.22
IUPAC Name2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-(ethylcarbamoylamino)phenyl]phenyl]propanoic acid
SMILESCCNC(=O)Nc1cccc(-c2ccc(CC(NS(=O)(=O)CC34CCC(CC3=O)C4(C)C)C(=O)O)cc2)c1
InChIInChI=1S/C28H35N3O6S/c1-4-29-26(35)30-22-7-5-6-20(15-22)19-10-8-18(9-11-19)14-23(25(33)34)31-38(36,37)17-28-13-12-21(16-24(28)32)27(28,2)3/h5-11,15,21,23,31H,4,12-14,16-17H2,1-3H3,(H,33,34)(H2,29,30,35)
InChIKeyBWCQYDJQCIOVOC-UHFFFAOYSA-N
XLogP3.81
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.67
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxopentanoic acid
CID 141007098
(2S)-3-amino-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid;hydrochloride
CID 70234659
(2S)-2-(ethylsulfonylamino)-3-[4-[3-(pyridin-2-ylmethylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 59901379
3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]benzamide
CID 3867435
(2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid
CID 59925521
(2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid
CID 22880024
(2S)-3-[4-[[4-[acetyl(carbamimidoyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid
CID 70098626
2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-N-(3-methylphenyl)acetamide
CID 5240483
(2S)-3-[4-[4-(1H-benzimidazol-2-ylamino)-4-oxobutoxy]phenyl]-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid
CID 70097707
N-(3-bromophenyl)-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 40517529

Frequently Asked Questions

What is the IUPAC name of 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-(ethylcarbamoylamino)phenyl]phenyl]propanoic acid?
The IUPAC name of 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-(ethylcarbamoylamino)phenyl]phenyl]propanoic acid (CID 22092755) is 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-(ethylcarbamoylamino)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-(ethylcarbamoylamino)phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-(ethylcarbamoylamino)phenyl]phenyl]propanoic acid is CCNC(=O)Nc1cccc(-c2ccc(CC(NS(=O)(=O)CC34CCC(CC3=O)C4(C)C)C(=O)O)cc2)c1.
What is the InChIKey of 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-(ethylcarbamoylamino)phenyl]phenyl]propanoic acid?
The InChIKey is BWCQYDJQCIOVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O6S/c1-4-29-26(35)30-22-7-5-6-20(15-22)19-10-8-18(9-11-19)14-23(25(33)34)31-38(36,37)17-28-13-12-21(16-24(28)32)27(28,2)3/h5-11,15,21,23,31H,4,12-14,16-17H2,1-3H3,(H,33,34)(H2,29,30,35).
What are the key properties of 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-(ethylcarbamoylamino)phenyl]phenyl]propanoic acid?
2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-(ethylcarbamoylamino)phenyl]phenyl]propanoic acid has a molecular weight of 541.67 g/mol, XLogP of 3.81, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-(ethylcarbamoylamino)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 22092755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).