2-[7-[[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid

C27H33N3O5 — CID 22594268

IUPAC2-[7-[[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(CCC(=O)NCC1=CCc2ccccc2C(CC(=O)O)C1)c1ccccn1
InChIInChI=1S/C27H33N3O5/c1-27(2,3)35-26(34)30(23-10-6-7-14-28-23)15-13-24(31)29-18-19-11-12-20-8-4-5-9-22(20)21(16-19)17-25(32)33/h4-11,14,21H,12-13,15-18H2,1-3H3,(H,29,31)(H,32,33)
InChIKeyVGPQJPJBFAHWKI-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.46
Rot. Bonds8

About 2-[7-[[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid

2-[7-[[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid (PubChem CID 22594268) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[7-[[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
PubChem CID22594268
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name2-[7-[[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
SMILESCC(C)(C)OC(=O)N(CCC(=O)NCC1=CCc2ccccc2C(CC(=O)O)C1)c1ccccn1
InChIInChI=1S/C27H33N3O5/c1-27(2,3)35-26(34)30(23-10-6-7-14-28-23)15-13-24(31)29-18-19-11-12-20-8-4-5-9-22(20)21(16-19)17-25(32)33/h4-11,14,21H,12-13,15-18H2,1-3H3,(H,29,31)(H,32,33)
InChIKeyVGPQJPJBFAHWKI-UHFFFAOYSA-N
XLogP4.46
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid?
The IUPAC name of 2-[7-[[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid (CID 22594268) is 2-[7-[[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid.
What is the SMILES notation for 2-[7-[[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid?
The canonical SMILES for 2-[7-[[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid is CC(C)(C)OC(=O)N(CCC(=O)NCC1=CCc2ccccc2C(CC(=O)O)C1)c1ccccn1.
What is the InChIKey of 2-[7-[[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid?
The InChIKey is VGPQJPJBFAHWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-27(2,3)35-26(34)30(23-10-6-7-14-28-23)15-13-24(31)29-18-19-11-12-20-8-4-5-9-22(20)21(16-19)17-25(32)33/h4-11,14,21H,12-13,15-18H2,1-3H3,(H,29,31)(H,32,33).
What are the key properties of 2-[7-[[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid?
2-[7-[[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid has a molecular weight of 479.58 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid is sourced from PubChem (CID 22594268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).