(2S)-4-[5-chloro-6-[[(1S)-4-[(1S)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoic acid

C53H56ClN5O12S2 — CID 158707085

About (2S)-4-[5-chloro-6-[[(1S)-4-[(1S)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoic acid

(2S)-4-[5-chloro-6-[[(1S)-4-[(1S)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoic acid (PubChem CID 158707085) has the molecular formula C53H56ClN5O12S2 and a molecular weight of 1054.64 g/mol. Its IUPAC name is (2S)-4-[5-chloro-6-[[(1S)-4-[(1S)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[5-chloro-6-[[(1S)-4-[(1S)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoic acid
• PubChem CID: 158707085
• Molecular Formula: C53H56ClN5O12S2
• Molecular Weight: 1054.64 g/mol
• Exact Mass: 1053.31
• IUPAC Name: (2S)-4-[5-chloro-6-[[(1S)-4-[(1S)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoic acid
• SMILES: C[C@@](CO)(CCc1cc(Cl)c(O[C@H]2CCc3c(-c4cccc5c4CC[C@@H]5Oc4ccc(CN5CC[C@@H](O)C5)c(OCc5cncc(S(C)(=O)=O)c5)n4)cccc32)nc1OCc1cncc(S(C)(=O)=O)c1)C(=O)O
• InChI: InChI=1S/C53H56ClN5O12S2/c1-53(31-60,52(62)63)18-16-34-22-45(54)51(58-49(34)68-29-32-20-37(25-55-23-32)72(2,64)65)71-47-14-12-42-40(7-5-9-44(42)47)39-6-4-8-43-41(39)11-13-46(43)70-48-15-10-35(27-59-19-17-36(61)28-59)50(57-48)69-30-33-21-38(26-56-24-33)73(3,66)67/h4-10,15,20-26,36,46-47,60-61H,11-14,16-19,27-31H2,1-3H3,(H,62,63)/t36-,46+,47+,53+/m1/s1
• InChIKey: RUNKADMOKMZTNR-DKEPFACTSA-N
• XLogP: 7.27
• TPSA: 237.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.64
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-chloro-6-[[(1S)-4-[(1S)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoic acid?

The IUPAC name of (2S)-4-[5-chloro-6-[[(1S)-4-[(1S)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoic acid (CID 158707085) is (2S)-4-[5-chloro-6-[[(1S)-4-[(1S)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoic acid.

What is the SMILES notation for (2S)-4-[5-chloro-6-[[(1S)-4-[(1S)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoic acid?

The canonical SMILES for (2S)-4-[5-chloro-6-[[(1S)-4-[(1S)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoic acid is C[C@@](CO)(CCc1cc(Cl)c(O[C@H]2CCc3c(-c4cccc5c4CC[C@@H]5Oc4ccc(CN5CC[C@@H](O)C5)c(OCc5cncc(S(C)(=O)=O)c5)n4)cccc32)nc1OCc1cncc(S(C)(=O)=O)c1)C(=O)O.

What is the InChIKey of (2S)-4-[5-chloro-6-[[(1S)-4-[(1S)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoic acid?

The InChIKey is RUNKADMOKMZTNR-DKEPFACTSA-N. The full InChI is InChI=1S/C53H56ClN5O12S2/c1-53(31-60,52(62)63)18-16-34-22-45(54)51(58-49(34)68-29-32-20-37(25-55-23-32)72(2,64)65)71-47-14-12-42-40(7-5-9-44(42)47)39-6-4-8-43-41(39)11-13-46(43)70-48-15-10-35(27-59-19-17-36(61)28-59)50(57-48)69-30-33-21-38(26-56-24-33)73(3,66)67/h4-10,15,20-26,36,46-47,60-61H,11-14,16-19,27-31H2,1-3H3,(H,62,63)/t36-,46+,47+,53+/m1/s1.

What are the key properties of (2S)-4-[5-chloro-6-[[(1S)-4-[(1S)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoic acid?

(2S)-4-[5-chloro-6-[[(1S)-4-[(1S)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoic acid has a molecular weight of 1054.64 g/mol, XLogP of 7.27, 20 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[5-chloro-6-[[(1S)-4-[(1S)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-[(5-methylsulfonyl-3-pyridinyl)methoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-pyridinyl]-2-(hydroxymethyl)-2-methylbutanoic acid is sourced from PubChem (CID 158707085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).