2-[(3S)-6-[[(3S)-7-[propyl(pyridin-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C28H26F3N3O5 — CID 88549859

IUPAC2-[(3S)-6-[[(3S)-7-[propyl(pyridin-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCCCN(c1cccnc1)c1cccc2c1OC[C@H]2N(C(=O)C(F)(F)F)c1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/C28H26F3N3O5/c1-2-11-33(19-5-4-10-32-14-19)22-7-3-6-21-23(16-39-26(21)22)34(27(37)28(29,30)31)18-8-9-20-17(12-25(35)36)15-38-24(20)13-18/h3-10,13-14,17,23H,2,11-12,15-16H2,1H3,(H,35,36)/t17-,23-/m1/s1
InChIKeyFZIBWKZXXGFCOV-UZUQRXQVSA-N
MW541.53 g/mol
LogP5.61
Rot. Bonds8

About 2-[(3S)-6-[[(3S)-7-[propyl(pyridin-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[(3S)-7-[propyl(pyridin-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 88549859) has the molecular formula C28H26F3N3O5 and a molecular weight of 541.53 g/mol. Its IUPAC name is 2-[(3S)-6-[[(3S)-7-[propyl(pyridin-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[(3S)-7-[propyl(pyridin-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID88549859
Molecular FormulaC28H26F3N3O5
Molecular Weight541.53 g/mol
Exact Mass541.18
IUPAC Name2-[(3S)-6-[[(3S)-7-[propyl(pyridin-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCCCN(c1cccnc1)c1cccc2c1OC[C@H]2N(C(=O)C(F)(F)F)c1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/C28H26F3N3O5/c1-2-11-33(19-5-4-10-32-14-19)22-7-3-6-21-23(16-39-26(21)22)34(27(37)28(29,30)31)18-8-9-20-17(12-25(35)36)15-38-24(20)13-18/h3-10,13-14,17,23H,2,11-12,15-16H2,1H3,(H,35,36)/t17-,23-/m1/s1
InChIKeyFZIBWKZXXGFCOV-UZUQRXQVSA-N
XLogP5.61
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.53
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(3S)-7-[propyl(pyridin-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[(3S)-7-[propyl(pyridin-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 88549859) is 2-[(3S)-6-[[(3S)-7-[propyl(pyridin-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[(3S)-7-[propyl(pyridin-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[(3S)-7-[propyl(pyridin-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CCCN(c1cccnc1)c1cccc2c1OC[C@H]2N(C(=O)C(F)(F)F)c1ccc2c(c1)OC[C@H]2CC(=O)O.
What is the InChIKey of 2-[(3S)-6-[[(3S)-7-[propyl(pyridin-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is FZIBWKZXXGFCOV-UZUQRXQVSA-N. The full InChI is InChI=1S/C28H26F3N3O5/c1-2-11-33(19-5-4-10-32-14-19)22-7-3-6-21-23(16-39-26(21)22)34(27(37)28(29,30)31)18-8-9-20-17(12-25(35)36)15-38-24(20)13-18/h3-10,13-14,17,23H,2,11-12,15-16H2,1H3,(H,35,36)/t17-,23-/m1/s1.
What are the key properties of 2-[(3S)-6-[[(3S)-7-[propyl(pyridin-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[(3S)-7-[propyl(pyridin-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 541.53 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[(3S)-7-[propyl(pyridin-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 88549859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).