(3S)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid

C38H40Cl2N4O6 — CID 140933759

About (3S)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid

(3S)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 140933759) has the molecular formula C38H40Cl2N4O6 and a molecular weight of 719.67 g/mol. Its IUPAC name is (3S)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 140933759
• Molecular Formula: C38H40Cl2N4O6
• Molecular Weight: 719.67 g/mol
• Exact Mass: 718.23
• IUPAC Name: (3S)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC[C@H](C(=O)O)C4)cc3Cl)c2Cl)ccc1CN1CC(C)(O)C1
• InChI: InChI=1S/C38H40Cl2N4O6/c1-38(47)20-44(21-38)17-22-10-12-31(41-34(22)48-2)29-9-5-8-28(33(29)40)25-6-4-7-27-26(25)11-13-32(27)50-36-30(39)16-24(35(42-36)49-3)19-43-15-14-23(18-43)37(45)46/h4-10,12,16,23,32,47H,11,13-15,17-21H2,1-3H3,(H,45,46)/t23-,32-/m0/s1
• InChIKey: XREVEKDZRRBBCL-UDNBHOFDSA-N
• XLogP: 6.67
• TPSA: 117.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.67
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid (CID 140933759) is (3S)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC[C@H](C(=O)O)C4)cc3Cl)c2Cl)ccc1CN1CC(C)(O)C1.

What is the InChIKey of (3S)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is XREVEKDZRRBBCL-UDNBHOFDSA-N. The full InChI is InChI=1S/C38H40Cl2N4O6/c1-38(47)20-44(21-38)17-22-10-12-31(41-34(22)48-2)29-9-5-8-28(33(29)40)25-6-4-7-27-26(25)11-13-32(27)50-36-30(39)16-24(35(42-36)49-3)19-43-15-14-23(18-43)37(45)46/h4-10,12,16,23,32,47H,11,13-15,17-21H2,1-3H3,(H,45,46)/t23-,32-/m0/s1.

What are the key properties of (3S)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?

(3S)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 719.67 g/mol, XLogP of 6.67, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 140933759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).