3-[[(5R)-2-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid

C28H22ClN3O5 — CID 168678946

IUPAC3-[[(5R)-2-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid
SMILESN#Cc1c2c(cc3nc(-c4cccc(-c5ccc6c(c5)OCCO6)c4Cl)oc13)[C@H](NCCC(=O)O)CC2
InChIInChI=1S/C28H22ClN3O5/c29-26-16(15-4-7-23-24(12-15)36-11-10-35-23)2-1-3-18(26)28-32-22-13-19-17(20(14-30)27(22)37-28)5-6-21(19)31-9-8-25(33)34/h1-4,7,12-13,21,31H,5-6,8-11H2,(H,33,34)/t21-/m1/s1
InChIKeyJKBXDZZDGWLDRY-OAQYLSRUSA-N
MW515.95 g/mol
LogP5.51
Rot. Bonds6

About 3-[[(5R)-2-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid

3-[[(5R)-2-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid (PubChem CID 168678946) has the molecular formula C28H22ClN3O5 and a molecular weight of 515.95 g/mol. Its IUPAC name is 3-[[(5R)-2-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(5R)-2-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid
PubChem CID168678946
Molecular FormulaC28H22ClN3O5
Molecular Weight515.95 g/mol
Exact Mass515.12
IUPAC Name3-[[(5R)-2-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid
SMILESN#Cc1c2c(cc3nc(-c4cccc(-c5ccc6c(c5)OCCO6)c4Cl)oc13)[C@H](NCCC(=O)O)CC2
InChIInChI=1S/C28H22ClN3O5/c29-26-16(15-4-7-23-24(12-15)36-11-10-35-23)2-1-3-18(26)28-32-22-13-19-17(20(14-30)27(22)37-28)5-6-21(19)31-9-8-25(33)34/h1-4,7,12-13,21,31H,5-6,8-11H2,(H,33,34)/t21-/m1/s1
InChIKeyJKBXDZZDGWLDRY-OAQYLSRUSA-N
XLogP5.51
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.95
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[(5R)-2-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5R)-2-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid?
The IUPAC name of 3-[[(5R)-2-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid (CID 168678946) is 3-[[(5R)-2-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[(5R)-2-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid?
The canonical SMILES for 3-[[(5R)-2-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid is N#Cc1c2c(cc3nc(-c4cccc(-c5ccc6c(c5)OCCO6)c4Cl)oc13)[C@H](NCCC(=O)O)CC2.
What is the InChIKey of 3-[[(5R)-2-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid?
The InChIKey is JKBXDZZDGWLDRY-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H22ClN3O5/c29-26-16(15-4-7-23-24(12-15)36-11-10-35-23)2-1-3-18(26)28-32-22-13-19-17(20(14-30)27(22)37-28)5-6-21(19)31-9-8-25(33)34/h1-4,7,12-13,21,31H,5-6,8-11H2,(H,33,34)/t21-/m1/s1.
What are the key properties of 3-[[(5R)-2-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid?
3-[[(5R)-2-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid has a molecular weight of 515.95 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5R)-2-[2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid is sourced from PubChem (CID 168678946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).