(3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]phenyl]pentanoic acid

C27H34F2N2O6S — CID 122586600

IUPAC(3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]phenyl]pentanoic acid
SMILESCC[C@H](CC(=O)O)c1ccc(N(CC(C)C)C2CCS(=O)(=O)CC2)c(Nc2ccc3c(c2)OC(F)(F)O3)c1
InChIInChI=1S/C27H34F2N2O6S/c1-4-18(14-26(32)33)19-5-7-23(31(16-17(2)3)21-9-11-38(34,35)12-10-21)22(13-19)30-20-6-8-24-25(15-20)37-27(28,29)36-24/h5-8,13,15,17-18,21,30H,4,9-12,14,16H2,1-3H3,(H,32,33)/t18-/m1/s1
InChIKeyKUGLYWSWFOSGGA-GOSISDBHSA-N
MW552.64 g/mol
LogP5.76
Rot. Bonds10

About (3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]phenyl]pentanoic acid

(3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]phenyl]pentanoic acid (PubChem CID 122586600) has the molecular formula C27H34F2N2O6S and a molecular weight of 552.64 g/mol. Its IUPAC name is (3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]phenyl]pentanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]phenyl]pentanoic acid
PubChem CID122586600
Molecular FormulaC27H34F2N2O6S
Molecular Weight552.64 g/mol
Exact Mass552.21
IUPAC Name(3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]phenyl]pentanoic acid
SMILESCC[C@H](CC(=O)O)c1ccc(N(CC(C)C)C2CCS(=O)(=O)CC2)c(Nc2ccc3c(c2)OC(F)(F)O3)c1
InChIInChI=1S/C27H34F2N2O6S/c1-4-18(14-26(32)33)19-5-7-23(31(16-17(2)3)21-9-11-38(34,35)12-10-21)22(13-19)30-20-6-8-24-25(15-20)37-27(28,29)36-24/h5-8,13,15,17-18,21,30H,4,9-12,14,16H2,1-3H3,(H,32,33)/t18-/m1/s1
InChIKeyKUGLYWSWFOSGGA-GOSISDBHSA-N
XLogP5.76
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.64
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122587431
3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(2-methyl-1,3-benzothiazol-5-yl)amino]phenyl]pentanoic acid
CID 122586273
3-[3-(4-cyanoanilino)-4-[(1,1-dioxothian-4-yl)-propylamino]phenyl]pentanoic acid
CID 122587402
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(4-ethoxyanilino)phenyl]pentanoic acid
CID 122586992
3-[3-(4-chloro-2-fluoroanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pentanoic acid
CID 122587231
3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
CID 122587144
(3R)-3-[3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 135152989
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(1,1-dioxothian-4-yl)amino]phenyl]butanoic acid
CID 135171991
(3S)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid
CID 122587043
(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid
CID 122586750
(3R)-3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(2-methoxypyrimidin-5-yl)amino]phenyl]-4-propan-2-yloxybutanoic acid
CID 122587755
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122586861

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]phenyl]pentanoic acid?
The IUPAC name of (3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]phenyl]pentanoic acid (CID 122586600) is (3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]phenyl]pentanoic acid.
What is the SMILES notation for (3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]phenyl]pentanoic acid?
The canonical SMILES for (3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]phenyl]pentanoic acid is CC[C@H](CC(=O)O)c1ccc(N(CC(C)C)C2CCS(=O)(=O)CC2)c(Nc2ccc3c(c2)OC(F)(F)O3)c1.
What is the InChIKey of (3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]phenyl]pentanoic acid?
The InChIKey is KUGLYWSWFOSGGA-GOSISDBHSA-N. The full InChI is InChI=1S/C27H34F2N2O6S/c1-4-18(14-26(32)33)19-5-7-23(31(16-17(2)3)21-9-11-38(34,35)12-10-21)22(13-19)30-20-6-8-24-25(15-20)37-27(28,29)36-24/h5-8,13,15,17-18,21,30H,4,9-12,14,16H2,1-3H3,(H,32,33)/t18-/m1/s1.
What are the key properties of (3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]phenyl]pentanoic acid?
(3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]phenyl]pentanoic acid has a molecular weight of 552.64 g/mol, XLogP of 5.76, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]phenyl]pentanoic acid is sourced from PubChem (CID 122586600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).