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

C34H32ClFN2O7 — CID 134165071

IUPAC(2S)-2-[[5-chloro-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1cncc(COc2cc(O[C@H]3CCc4c(-c5ccc6c(c5F)OCCO6)cccc43)c(Cl)cc2CN[C@@H](CO)C(=O)O)c1
InChIInChI=1S/C34H32ClFN2O7/c1-19-11-20(15-37-14-19)18-44-30-13-31(26(35)12-21(30)16-38-27(17-39)34(40)41)45-28-7-5-23-22(3-2-4-24(23)28)25-6-8-29-33(32(25)36)43-10-9-42-29/h2-4,6,8,11-15,27-28,38-39H,5,7,9-10,16-18H2,1H3,(H,40,41)/t27-,28-/m0/s1
InChIKeyIBMOFNWZNDCSSF-NSOVKSMOSA-N
MW635.09 g/mol
LogP5.80
Rot. Bonds11

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

(2S)-2-[[5-chloro-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 134165071) has the molecular formula C34H32ClFN2O7 and a molecular weight of 635.09 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-chloro-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
PubChem CID134165071
Molecular FormulaC34H32ClFN2O7
Molecular Weight635.09 g/mol
Exact Mass634.19
IUPAC Name(2S)-2-[[5-chloro-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1cncc(COc2cc(O[C@H]3CCc4c(-c5ccc6c(c5F)OCCO6)cccc43)c(Cl)cc2CN[C@@H](CO)C(=O)O)c1
InChIInChI=1S/C34H32ClFN2O7/c1-19-11-20(15-37-14-19)18-44-30-13-31(26(35)12-21(30)16-38-27(17-39)34(40)41)45-28-7-5-23-22(3-2-4-24(23)28)25-6-8-29-33(32(25)36)43-10-9-42-29/h2-4,6,8,11-15,27-28,38-39H,5,7,9-10,16-18H2,1H3,(H,40,41)/t27-,28-/m0/s1
InChIKeyIBMOFNWZNDCSSF-NSOVKSMOSA-N
XLogP5.80
TPSA119.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.09
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[5-chloro-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 134165071) is (2S)-2-[[5-chloro-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[5-chloro-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[5-chloro-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5ccc6c(c5F)OCCO6)cccc43)c(Cl)cc2CN[C@@H](CO)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[5-chloro-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is IBMOFNWZNDCSSF-NSOVKSMOSA-N. The full InChI is InChI=1S/C34H32ClFN2O7/c1-19-11-20(15-37-14-19)18-44-30-13-31(26(35)12-21(30)16-38-27(17-39)34(40)41)45-28-7-5-23-22(3-2-4-24(23)28)25-6-8-29-33(32(25)36)43-10-9-42-29/h2-4,6,8,11-15,27-28,38-39H,5,7,9-10,16-18H2,1H3,(H,40,41)/t27-,28-/m0/s1.
What are the key properties of (2S)-2-[[5-chloro-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
(2S)-2-[[5-chloro-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 635.09 g/mol, XLogP of 5.80, 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-4-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 134165071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).