2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-[(1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptanecarbonyl]amino]acetic acid

C27H33FN2O5 — CID 110161278

IUPAC2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-[(1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptanecarbonyl]amino]acetic acid
SMILESCC1(C)Cc2cc(CN(CC(=O)O)C(=O)[C@@H]3CC[C@H](Nc4ccc(F)cc4)[C@@H](O)CC3)ccc2O1
InChIInChI=1S/C27H33FN2O5/c1-27(2)14-19-13-17(3-12-24(19)35-27)15-30(16-25(32)33)26(34)18-4-10-22(23(31)11-5-18)29-21-8-6-20(28)7-9-21/h3,6-9,12-13,18,22-23,29,31H,4-5,10-11,14-16H2,1-2H3,(H,32,33)/t18-,22+,23+/m1/s1
InChIKeyYWXNLBPGBMMPKA-LEOXJPRUSA-N
MW484.57 g/mol
LogP3.98
Rot. Bonds7

About 2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-[(1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptanecarbonyl]amino]acetic acid

2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-[(1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptanecarbonyl]amino]acetic acid (PubChem CID 110161278) has the molecular formula C27H33FN2O5 and a molecular weight of 484.57 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-[(1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptanecarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-[(1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptanecarbonyl]amino]acetic acid
PubChem CID110161278
Molecular FormulaC27H33FN2O5
Molecular Weight484.57 g/mol
Exact Mass484.24
IUPAC Name2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-[(1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptanecarbonyl]amino]acetic acid
SMILESCC1(C)Cc2cc(CN(CC(=O)O)C(=O)[C@@H]3CC[C@H](Nc4ccc(F)cc4)[C@@H](O)CC3)ccc2O1
InChIInChI=1S/C27H33FN2O5/c1-27(2)14-19-13-17(3-12-24(19)35-27)15-30(16-25(32)33)26(34)18-4-10-22(23(31)11-5-18)29-21-8-6-20(28)7-9-21/h3,6-9,12-13,18,22-23,29,31H,4-5,10-11,14-16H2,1-2H3,(H,32,33)/t18-,22+,23+/m1/s1
InChIKeyYWXNLBPGBMMPKA-LEOXJPRUSA-N
XLogP3.98
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-[(1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptanecarbonyl]amino]acetic acid?
The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-[(1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptanecarbonyl]amino]acetic acid (CID 110161278) is 2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-[(1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptanecarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-[(1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptanecarbonyl]amino]acetic acid?
The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-[(1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptanecarbonyl]amino]acetic acid is CC1(C)Cc2cc(CN(CC(=O)O)C(=O)[C@@H]3CC[C@H](Nc4ccc(F)cc4)[C@@H](O)CC3)ccc2O1.
What is the InChIKey of 2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-[(1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptanecarbonyl]amino]acetic acid?
The InChIKey is YWXNLBPGBMMPKA-LEOXJPRUSA-N. The full InChI is InChI=1S/C27H33FN2O5/c1-27(2)14-19-13-17(3-12-24(19)35-27)15-30(16-25(32)33)26(34)18-4-10-22(23(31)11-5-18)29-21-8-6-20(28)7-9-21/h3,6-9,12-13,18,22-23,29,31H,4-5,10-11,14-16H2,1-2H3,(H,32,33)/t18-,22+,23+/m1/s1.
What are the key properties of 2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-[(1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptanecarbonyl]amino]acetic acid?
2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-[(1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptanecarbonyl]amino]acetic acid has a molecular weight of 484.57 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl-[(1R,4S,5S)-4-(4-fluoroanilino)-5-hydroxycycloheptanecarbonyl]amino]acetic acid is sourced from PubChem (CID 110161278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).