(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C35H31ClFN3O7 — CID 134164886

IUPAC(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESC[C@@](CO)(NCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccc5c(c4F)OCCO5)cccc32)cc1OCc1cncc(C#N)c1)C(=O)O
InChIInChI=1S/C35H31ClFN3O7/c1-35(19-41,34(42)43)40-17-22-12-27(36)31(13-30(22)46-18-21-11-20(14-38)15-39-16-21)47-28-7-5-24-23(3-2-4-25(24)28)26-6-8-29-33(32(26)37)45-10-9-44-29/h2-4,6,8,11-13,15-16,28,40-41H,5,7,9-10,17-19H2,1H3,(H,42,43)/t28-,35-/m0/s1
InChIKeySQUFNFDRCRUVQC-WJVKJDHCSA-N
MW660.10 g/mol
LogP5.75
Rot. Bonds11

About (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 134164886) has the molecular formula C35H31ClFN3O7 and a molecular weight of 660.10 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
PubChem CID134164886
Molecular FormulaC35H31ClFN3O7
Molecular Weight660.10 g/mol
Exact Mass659.18
IUPAC Name(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESC[C@@](CO)(NCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccc5c(c4F)OCCO5)cccc32)cc1OCc1cncc(C#N)c1)C(=O)O
InChIInChI=1S/C35H31ClFN3O7/c1-35(19-41,34(42)43)40-17-22-12-27(36)31(13-30(22)46-18-21-11-20(14-38)15-39-16-21)47-28-7-5-24-23(3-2-4-25(24)28)26-6-8-29-33(32(26)37)45-10-9-44-29/h2-4,6,8,11-13,15-16,28,40-41H,5,7,9-10,17-19H2,1H3,(H,42,43)/t28-,35-/m0/s1
InChIKeySQUFNFDRCRUVQC-WJVKJDHCSA-N
XLogP5.75
TPSA143.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.10
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 134164886) is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is C[C@@](CO)(NCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccc5c(c4F)OCCO5)cccc32)cc1OCc1cncc(C#N)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is SQUFNFDRCRUVQC-WJVKJDHCSA-N. The full InChI is InChI=1S/C35H31ClFN3O7/c1-35(19-41,34(42)43)40-17-22-12-27(36)31(13-30(22)46-18-21-11-20(14-38)15-39-16-21)47-28-7-5-24-23(3-2-4-25(24)28)26-6-8-29-33(32(26)37)45-10-9-44-29/h2-4,6,8,11-13,15-16,28,40-41H,5,7,9-10,17-19H2,1H3,(H,42,43)/t28-,35-/m0/s1.
What are the key properties of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 660.10 g/mol, XLogP of 5.75, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 134164886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).