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

C29H25N3O5 — CID 168678945

IUPAC3-[[(5R)-8-cyano-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid
SMILESCc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nc2cc3c(c(C#N)c2o1)CC[C@H]3NCCC(=O)O
InChIInChI=1S/C29H25N3O5/c1-16-18(17-5-8-25-26(13-17)36-12-11-35-25)3-2-4-19(16)29-32-24-14-21-20(22(15-30)28(24)37-29)6-7-23(21)31-10-9-27(33)34/h2-5,8,13-14,23,31H,6-7,9-12H2,1H3,(H,33,34)/t23-/m1/s1
InChIKeyMTYFACCSNISBTH-HSZRJFAPSA-N
MW495.54 g/mol
LogP5.16
Rot. Bonds6

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

3-[[(5R)-8-cyano-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid (PubChem CID 168678945) has the molecular formula C29H25N3O5 and a molecular weight of 495.54 g/mol. Its IUPAC name is 3-[[(5R)-8-cyano-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(5R)-8-cyano-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid
PubChem CID168678945
Molecular FormulaC29H25N3O5
Molecular Weight495.54 g/mol
Exact Mass495.18
IUPAC Name3-[[(5R)-8-cyano-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid
SMILESCc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nc2cc3c(c(C#N)c2o1)CC[C@H]3NCCC(=O)O
InChIInChI=1S/C29H25N3O5/c1-16-18(17-5-8-25-26(13-17)36-12-11-35-25)3-2-4-19(16)29-32-24-14-21-20(22(15-30)28(24)37-29)6-7-23(21)31-10-9-27(33)34/h2-5,8,13-14,23,31H,6-7,9-12H2,1H3,(H,33,34)/t23-/m1/s1
InChIKeyMTYFACCSNISBTH-HSZRJFAPSA-N
XLogP5.16
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[(5R)-8-cyano-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-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)-8-cyano-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid?
The IUPAC name of 3-[[(5R)-8-cyano-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid (CID 168678945) is 3-[[(5R)-8-cyano-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[(5R)-8-cyano-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid?
The canonical SMILES for 3-[[(5R)-8-cyano-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid is Cc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nc2cc3c(c(C#N)c2o1)CC[C@H]3NCCC(=O)O.
What is the InChIKey of 3-[[(5R)-8-cyano-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid?
The InChIKey is MTYFACCSNISBTH-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H25N3O5/c1-16-18(17-5-8-25-26(13-17)36-12-11-35-25)3-2-4-19(16)29-32-24-14-21-20(22(15-30)28(24)37-29)6-7-23(21)31-10-9-27(33)34/h2-5,8,13-14,23,31H,6-7,9-12H2,1H3,(H,33,34)/t23-/m1/s1.
What are the key properties of 3-[[(5R)-8-cyano-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid?
3-[[(5R)-8-cyano-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid has a molecular weight of 495.54 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5R)-8-cyano-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]amino]propanoic acid is sourced from PubChem (CID 168678945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).