(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C32H29F4N3O7 — CID 10168348

IUPAC(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2ccc3c(c2)C(F)(F)OC(F)(F)O3)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C32H29F4N3O7/c33-31(34)25-16-23(12-15-27(25)45-32(35,36)46-31)38-30(44)39(24-13-10-21(11-14-24)20-4-2-1-3-5-20)18-19-6-8-22(9-7-19)28(41)37-17-26(40)29(42)43/h4,6-16,26,40H,1-3,5,17-18H2,(H,37,41)(H,38,44)(H,42,43)/t26-/m1/s1
InChIKeySPYNVKYBDKGKEH-AREMUKBSSA-N
MW643.59 g/mol
LogP6.07
Rot. Bonds9

About (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 10168348) has the molecular formula C32H29F4N3O7 and a molecular weight of 643.59 g/mol. Its IUPAC name is (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID10168348
Molecular FormulaC32H29F4N3O7
Molecular Weight643.59 g/mol
Exact Mass643.19
IUPAC Name(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2ccc3c(c2)C(F)(F)OC(F)(F)O3)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C32H29F4N3O7/c33-31(34)25-16-23(12-15-27(25)45-32(35,36)46-31)38-30(44)39(24-13-10-21(11-14-24)20-4-2-1-3-5-20)18-19-6-8-22(9-7-19)28(41)37-17-26(40)29(42)43/h4,6-16,26,40H,1-3,5,17-18H2,(H,37,41)(H,38,44)(H,42,43)/t26-/m1/s1
InChIKeySPYNVKYBDKGKEH-AREMUKBSSA-N
XLogP6.07
TPSA137.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.59
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 10168348) is (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2ccc3c(c2)C(F)(F)OC(F)(F)O3)c2ccc(C3=CCCCC3)cc2)cc1.
What is the InChIKey of (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is SPYNVKYBDKGKEH-AREMUKBSSA-N. The full InChI is InChI=1S/C32H29F4N3O7/c33-31(34)25-16-23(12-15-27(25)45-32(35,36)46-31)38-30(44)39(24-13-10-21(11-14-24)20-4-2-1-3-5-20)18-19-6-8-22(9-7-19)28(41)37-17-26(40)29(42)43/h4,6-16,26,40H,1-3,5,17-18H2,(H,37,41)(H,38,44)(H,42,43)/t26-/m1/s1.
What are the key properties of (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 643.59 g/mol, XLogP of 6.07, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 10168348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).