(2S)-2-[[5-chloro-2-[(5-chloro-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-hydroxypropanoic acid

C33H29Cl2FN2O7 — CID 134165072

IUPAC(2S)-2-[[5-chloro-2-[(5-chloro-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-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)NCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccc5c(c4F)OCCO5)cccc32)cc1OCc1cncc(Cl)c1
InChIInChI=1S/C33H29Cl2FN2O7/c34-20-10-18(13-37-15-20)17-44-29-12-30(25(35)11-19(29)14-38-26(16-39)33(40)41)45-27-6-4-22-21(2-1-3-23(22)27)24-5-7-28-32(31(24)36)43-9-8-42-28/h1-3,5,7,10-13,15,26-27,38-39H,4,6,8-9,14,16-17H2,(H,40,41)/t26-,27-/m0/s1
InChIKeyFKAKAVDAFIDZJX-SVBPBHIXSA-N
MW655.51 g/mol
LogP6.15
Rot. Bonds11

About (2S)-2-[[5-chloro-2-[(5-chloro-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-hydroxypropanoic acid

(2S)-2-[[5-chloro-2-[(5-chloro-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-hydroxypropanoic acid (PubChem CID 134165072) has the molecular formula C33H29Cl2FN2O7 and a molecular weight of 655.51 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-2-[(5-chloro-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-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-chloro-2-[(5-chloro-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-hydroxypropanoic acid
PubChem CID134165072
Molecular FormulaC33H29Cl2FN2O7
Molecular Weight655.51 g/mol
Exact Mass654.13
IUPAC Name(2S)-2-[[5-chloro-2-[(5-chloro-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-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)NCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccc5c(c4F)OCCO5)cccc32)cc1OCc1cncc(Cl)c1
InChIInChI=1S/C33H29Cl2FN2O7/c34-20-10-18(13-37-15-20)17-44-29-12-30(25(35)11-19(29)14-38-26(16-39)33(40)41)45-27-6-4-22-21(2-1-3-23(22)27)24-5-7-28-32(31(24)36)43-9-8-42-28/h1-3,5,7,10-13,15,26-27,38-39H,4,6,8-9,14,16-17H2,(H,40,41)/t26-,27-/m0/s1
InChIKeyFKAKAVDAFIDZJX-SVBPBHIXSA-N
XLogP6.15
TPSA119.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.51
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[5-chloro-2-[(5-chloro-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-hydroxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-2-[(5-chloro-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-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[5-chloro-2-[(5-chloro-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-hydroxypropanoic acid (CID 134165072) is (2S)-2-[[5-chloro-2-[(5-chloro-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-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[5-chloro-2-[(5-chloro-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-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[5-chloro-2-[(5-chloro-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-hydroxypropanoic acid is O=C(O)[C@H](CO)NCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccc5c(c4F)OCCO5)cccc32)cc1OCc1cncc(Cl)c1.
What is the InChIKey of (2S)-2-[[5-chloro-2-[(5-chloro-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-hydroxypropanoic acid?
The InChIKey is FKAKAVDAFIDZJX-SVBPBHIXSA-N. The full InChI is InChI=1S/C33H29Cl2FN2O7/c34-20-10-18(13-37-15-20)17-44-29-12-30(25(35)11-19(29)14-38-26(16-39)33(40)41)45-27-6-4-22-21(2-1-3-23(22)27)24-5-7-28-32(31(24)36)43-9-8-42-28/h1-3,5,7,10-13,15,26-27,38-39H,4,6,8-9,14,16-17H2,(H,40,41)/t26-,27-/m0/s1.
What are the key properties of (2S)-2-[[5-chloro-2-[(5-chloro-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-hydroxypropanoic acid?
(2S)-2-[[5-chloro-2-[(5-chloro-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-hydroxypropanoic acid has a molecular weight of 655.51 g/mol, XLogP of 6.15, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-chloro-2-[(5-chloro-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-hydroxypropanoic acid is sourced from PubChem (CID 134165072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).