(3S)-4-[[5-chloro-6-[[(1R,2S)-4-[(1R,2S)-1-[[3-chloro-5-[(4S)-4-hydroxypentyl]-6-methoxy-2-pyridinyl]oxy]-2-fluoro-2,3-dihydro-1H-inden-4-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

C40H43Cl2F2N3O8 — CID 159642706

About (3S)-4-[[5-chloro-6-[[(1R,2S)-4-[(1R,2S)-1-[[3-chloro-5-[(4S)-4-hydroxypentyl]-6-methoxy-2-pyridinyl]oxy]-2-fluoro-2,3-dihydro-1H-inden-4-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

(3S)-4-[[5-chloro-6-[[(1R,2S)-4-[(1R,2S)-1-[[3-chloro-5-[(4S)-4-hydroxypentyl]-6-methoxy-2-pyridinyl]oxy]-2-fluoro-2,3-dihydro-1H-inden-4-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 159642706) has the molecular formula C40H43Cl2F2N3O8 and a molecular weight of 802.70 g/mol. Its IUPAC name is (3S)-4-[[5-chloro-6-[[(1R,2S)-4-[(1R,2S)-1-[[3-chloro-5-[(4S)-4-hydroxypentyl]-6-methoxy-2-pyridinyl]oxy]-2-fluoro-2,3-dihydro-1H-inden-4-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[5-chloro-6-[[(1R,2S)-4-[(1R,2S)-1-[[3-chloro-5-[(4S)-4-hydroxypentyl]-6-methoxy-2-pyridinyl]oxy]-2-fluoro-2,3-dihydro-1H-inden-4-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 159642706
• Molecular Formula: C40H43Cl2F2N3O8
• Molecular Weight: 802.70 g/mol
• Exact Mass: 801.24
• IUPAC Name: (3S)-4-[[5-chloro-6-[[(1R,2S)-4-[(1R,2S)-1-[[3-chloro-5-[(4S)-4-hydroxypentyl]-6-methoxy-2-pyridinyl]oxy]-2-fluoro-2,3-dihydro-1H-inden-4-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• SMILES: COc1nc(O[C@@H]2c3cccc(-c4cccc5c4C[C@H](F)[C@@H]5Oc4nc(OC)c(CNC[C@@H](O)CC(=O)O)cc4Cl)c3C[C@@H]2F)c(Cl)cc1CCC[C@H](C)O
• InChI: InChI=1S/C40H43Cl2F2N3O8/c1-20(48)7-4-8-21-13-30(41)39(46-37(21)52-2)54-35-26-11-5-9-24(28(26)16-32(35)43)25-10-6-12-27-29(25)17-33(44)36(27)55-40-31(42)14-22(38(47-40)53-3)18-45-19-23(49)15-34(50)51/h5-6,9-14,20,23,32-33,35-36,45,48-49H,4,7-8,15-19H2,1-3H3,(H,50,51)/t20-,23-,32-,33-,35+,36+/m0/s1
• InChIKey: LPWMMRVTLBNIAR-JJEMRSSGSA-N
• XLogP: 7.12
• TPSA: 152.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.70
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[5-chloro-6-[[(1R,2S)-4-[(1R,2S)-1-[[3-chloro-5-[(4S)-4-hydroxypentyl]-6-methoxy-2-pyridinyl]oxy]-2-fluoro-2,3-dihydro-1H-inden-4-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The IUPAC name of (3S)-4-[[5-chloro-6-[[(1R,2S)-4-[(1R,2S)-1-[[3-chloro-5-[(4S)-4-hydroxypentyl]-6-methoxy-2-pyridinyl]oxy]-2-fluoro-2,3-dihydro-1H-inden-4-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (CID 159642706) is (3S)-4-[[5-chloro-6-[[(1R,2S)-4-[(1R,2S)-1-[[3-chloro-5-[(4S)-4-hydroxypentyl]-6-methoxy-2-pyridinyl]oxy]-2-fluoro-2,3-dihydro-1H-inden-4-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for (3S)-4-[[5-chloro-6-[[(1R,2S)-4-[(1R,2S)-1-[[3-chloro-5-[(4S)-4-hydroxypentyl]-6-methoxy-2-pyridinyl]oxy]-2-fluoro-2,3-dihydro-1H-inden-4-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The canonical SMILES for (3S)-4-[[5-chloro-6-[[(1R,2S)-4-[(1R,2S)-1-[[3-chloro-5-[(4S)-4-hydroxypentyl]-6-methoxy-2-pyridinyl]oxy]-2-fluoro-2,3-dihydro-1H-inden-4-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is COc1nc(O[C@@H]2c3cccc(-c4cccc5c4C[C@H](F)[C@@H]5Oc4nc(OC)c(CNC[C@@H](O)CC(=O)O)cc4Cl)c3C[C@@H]2F)c(Cl)cc1CCC[C@H](C)O.

What is the InChIKey of (3S)-4-[[5-chloro-6-[[(1R,2S)-4-[(1R,2S)-1-[[3-chloro-5-[(4S)-4-hydroxypentyl]-6-methoxy-2-pyridinyl]oxy]-2-fluoro-2,3-dihydro-1H-inden-4-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The InChIKey is LPWMMRVTLBNIAR-JJEMRSSGSA-N. The full InChI is InChI=1S/C40H43Cl2F2N3O8/c1-20(48)7-4-8-21-13-30(41)39(46-37(21)52-2)54-35-26-11-5-9-24(28(26)16-32(35)43)25-10-6-12-27-29(25)17-33(44)36(27)55-40-31(42)14-22(38(47-40)53-3)18-45-19-23(49)15-34(50)51/h5-6,9-14,20,23,32-33,35-36,45,48-49H,4,7-8,15-19H2,1-3H3,(H,50,51)/t20-,23-,32-,33-,35+,36+/m0/s1.

What are the key properties of (3S)-4-[[5-chloro-6-[[(1R,2S)-4-[(1R,2S)-1-[[3-chloro-5-[(4S)-4-hydroxypentyl]-6-methoxy-2-pyridinyl]oxy]-2-fluoro-2,3-dihydro-1H-inden-4-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

(3S)-4-[[5-chloro-6-[[(1R,2S)-4-[(1R,2S)-1-[[3-chloro-5-[(4S)-4-hydroxypentyl]-6-methoxy-2-pyridinyl]oxy]-2-fluoro-2,3-dihydro-1H-inden-4-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 802.70 g/mol, XLogP of 7.12, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[5-chloro-6-[[(1R,2S)-4-[(1R,2S)-1-[[3-chloro-5-[(4S)-4-hydroxypentyl]-6-methoxy-2-pyridinyl]oxy]-2-fluoro-2,3-dihydro-1H-inden-4-yl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 159642706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).