(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5,6-difluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid

C34H28ClF2N3O7 — CID 134164897

IUPAC(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5,6-difluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESN#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5cc6c(c(F)c5F)OCCO6)cccc43)c(Cl)cc2CN[C@@H](CO)C(=O)O)c1
InChIInChI=1S/C34H28ClF2N3O7/c35-25-9-20(15-40-26(16-41)34(42)43)28(46-17-19-8-18(12-38)13-39-14-19)11-29(25)47-27-5-4-22-21(2-1-3-23(22)27)24-10-30-33(32(37)31(24)36)45-7-6-44-30/h1-3,8-11,13-14,26-27,40-41H,4-7,15-17H2,(H,42,43)/t26-,27-/m0/s1
InChIKeyPKLVRHFVYUCEOA-SVBPBHIXSA-N
MW664.06 g/mol
LogP5.50
Rot. Bonds11

About (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5,6-difluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid

(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5,6-difluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 134164897) has the molecular formula C34H28ClF2N3O7 and a molecular weight of 664.06 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5,6-difluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5,6-difluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
PubChem CID134164897
Molecular FormulaC34H28ClF2N3O7
Molecular Weight664.06 g/mol
Exact Mass663.16
IUPAC Name(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5,6-difluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESN#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5cc6c(c(F)c5F)OCCO6)cccc43)c(Cl)cc2CN[C@@H](CO)C(=O)O)c1
InChIInChI=1S/C34H28ClF2N3O7/c35-25-9-20(15-40-26(16-41)34(42)43)28(46-17-19-8-18(12-38)13-39-14-19)11-29(25)47-27-5-4-22-21(2-1-3-23(22)27)24-10-30-33(32(37)31(24)36)45-7-6-44-30/h1-3,8-11,13-14,26-27,40-41H,4-7,15-17H2,(H,42,43)/t26-,27-/m0/s1
InChIKeyPKLVRHFVYUCEOA-SVBPBHIXSA-N
XLogP5.50
TPSA143.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.06
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5,6-difluoro-2,3-dihydro-1,4-benzodioxin-7-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-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5,6-difluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5,6-difluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 134164897) is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5,6-difluoro-2,3-dihydro-1,4-benzodioxin-7-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-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5,6-difluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5,6-difluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid is N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5cc6c(c(F)c5F)OCCO6)cccc43)c(Cl)cc2CN[C@@H](CO)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5,6-difluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is PKLVRHFVYUCEOA-SVBPBHIXSA-N. The full InChI is InChI=1S/C34H28ClF2N3O7/c35-25-9-20(15-40-26(16-41)34(42)43)28(46-17-19-8-18(12-38)13-39-14-19)11-29(25)47-27-5-4-22-21(2-1-3-23(22)27)24-10-30-33(32(37)31(24)36)45-7-6-44-30/h1-3,8-11,13-14,26-27,40-41H,4-7,15-17H2,(H,42,43)/t26-,27-/m0/s1.
What are the key properties of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5,6-difluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid?
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1S)-4-(5,6-difluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 664.06 g/mol, XLogP of 5.50, 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-(5,6-difluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 134164897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).