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

C41H44Cl2N6O6 — CID 162355072

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

(3R)-1-[[6-[[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]benzoyl]amino]-3-pyridinyl]methyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 162355072) has the molecular formula C41H44Cl2N6O6 and a molecular weight of 787.75 g/mol. Its IUPAC name is (3R)-1-[[6-[[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]benzoyl]amino]-3-pyridinyl]methyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[[6-[[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]benzoyl]amino]-3-pyridinyl]methyl]-3-methylpiperidine-3-carboxylic acid
• PubChem CID: 162355072
• Molecular Formula: C41H44Cl2N6O6
• Molecular Weight: 787.75 g/mol
• Exact Mass: 786.27
• IUPAC Name: (3R)-1-[[6-[[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]benzoyl]amino]-3-pyridinyl]methyl]-3-methylpiperidine-3-carboxylic acid
• SMILES: COc1nc(O[C@H]2CCc3c(-c4cccc(C(=O)Nc5ccc(CN6CCC[C@@](C)(C(=O)O)C6)cn5)c4Cl)cccc32)c(Cl)cc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C41H44Cl2N6O6/c1-41(40(52)53)16-5-17-49(23-41)22-24-10-14-34(45-19-24)47-37(51)31-9-4-8-30(36(31)43)27-6-3-7-29-28(27)12-13-33(29)55-39-32(42)18-25(38(48-39)54-2)20-44-21-26-11-15-35(50)46-26/h3-4,6-10,14,18-19,26,33,44H,5,11-13,15-17,20-23H2,1-2H3,(H,46,50)(H,52,53)(H,45,47,51)/t26-,33-,41+/m0/s1
• InChIKey: RROXOOOYZAELFB-KWLHPURYSA-N
• XLogP: 6.83
• TPSA: 155.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.75
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3R)-1-[[6-[[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]benzoyl]amino]-3-pyridinyl]methyl]-3-methylpiperidine-3-carboxylic acid (CID 162355072) is (3R)-1-[[6-[[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]benzoyl]amino]-3-pyridinyl]methyl]-3-methylpiperidine-3-carboxylic acid.

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

The canonical SMILES for (3R)-1-[[6-[[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]benzoyl]amino]-3-pyridinyl]methyl]-3-methylpiperidine-3-carboxylic acid is COc1nc(O[C@H]2CCc3c(-c4cccc(C(=O)Nc5ccc(CN6CCC[C@@](C)(C(=O)O)C6)cn5)c4Cl)cccc32)c(Cl)cc1CNC[C@@H]1CCC(=O)N1.

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

The InChIKey is RROXOOOYZAELFB-KWLHPURYSA-N. The full InChI is InChI=1S/C41H44Cl2N6O6/c1-41(40(52)53)16-5-17-49(23-41)22-24-10-14-34(45-19-24)47-37(51)31-9-4-8-30(36(31)43)27-6-3-7-29-28(27)12-13-33(29)55-39-32(42)18-25(38(48-39)54-2)20-44-21-26-11-15-35(50)46-26/h3-4,6-10,14,18-19,26,33,44H,5,11-13,15-17,20-23H2,1-2H3,(H,46,50)(H,52,53)(H,45,47,51)/t26-,33-,41+/m0/s1.

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

(3R)-1-[[6-[[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]benzoyl]amino]-3-pyridinyl]methyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 787.75 g/mol, XLogP of 6.83, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[6-[[2-chloro-3-[(1S)-1-[[3-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]benzoyl]amino]-3-pyridinyl]methyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 162355072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).