(2S,4R)-1-[[5-chloro-6-[[4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxylic acid

C40H43Cl2N5O6 — CID 170135777

About (2S,4R)-1-[[5-chloro-6-[[4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxylic acid

(2S,4R)-1-[[5-chloro-6-[[4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxylic acid (PubChem CID 170135777) has the molecular formula C40H43Cl2N5O6 and a molecular weight of 760.72 g/mol. Its IUPAC name is (2S,4R)-1-[[5-chloro-6-[[4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[[5-chloro-6-[[4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxylic acid
• PubChem CID: 170135777
• Molecular Formula: C40H43Cl2N5O6
• Molecular Weight: 760.72 g/mol
• Exact Mass: 759.26
• IUPAC Name: (2S,4R)-1-[[5-chloro-6-[[4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxylic acid
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CCC4Oc3nc(OC)c(CN4C[C@H](C)C[C@H]4C(=O)O)cc3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C40H43Cl2N5O6/c1-22-16-33(40(49)50)47(20-22)21-24-17-31(41)39(46-38(24)52-3)53-34-14-12-27-26(6-4-7-28(27)34)29-8-5-9-30(36(29)42)32-13-10-23(37(45-32)51-2)18-43-19-25-11-15-35(48)44-25/h4-10,13,17,22,25,33-34,43H,11-12,14-16,18-21H2,1-3H3,(H,44,48)(H,49,50)/t22-,25+,33+,34?/m1/s1
• InChIKey: CRYXJKRLAJWKGY-GUVHQGOSSA-N
• XLogP: 6.86
• TPSA: 135.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.72
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[[5-chloro-6-[[4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxylic acid (CID 170135777) is (2S,4R)-1-[[5-chloro-6-[[4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S,4R)-1-[[5-chloro-6-[[4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxylic acid is COc1nc(-c2cccc(-c3cccc4c3CCC4Oc3nc(OC)c(CN4C[C@H](C)C[C@H]4C(=O)O)cc3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

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

The InChIKey is CRYXJKRLAJWKGY-GUVHQGOSSA-N. The full InChI is InChI=1S/C40H43Cl2N5O6/c1-22-16-33(40(49)50)47(20-22)21-24-17-31(41)39(46-38(24)52-3)53-34-14-12-27-26(6-4-7-28(27)34)29-8-5-9-30(36(29)42)32-13-10-23(37(45-32)51-2)18-43-19-25-11-15-35(48)44-25/h4-10,13,17,22,25,33-34,43H,11-12,14-16,18-21H2,1-3H3,(H,44,48)(H,49,50)/t22-,25+,33+,34?/m1/s1.

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

(2S,4R)-1-[[5-chloro-6-[[4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxylic acid has a molecular weight of 760.72 g/mol, XLogP of 6.86, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[[5-chloro-6-[[4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]-4-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 170135777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).