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

C40H46ClN5O6 — CID 146297404

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

2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]methylamino]-2-methylpropanoic acid (PubChem CID 146297404) has the molecular formula C40H46ClN5O6 and a molecular weight of 728.29 g/mol. Its IUPAC name is 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]methylamino]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]methylamino]-2-methylpropanoic acid
• PubChem CID: 146297404
• Molecular Formula: C40H46ClN5O6
• Molecular Weight: 728.29 g/mol
• Exact Mass: 727.31
• IUPAC Name: 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]methylamino]-2-methylpropanoic acid
• SMILES: COc1nc(O[C@H]2CCc3c(-c4cccc(-c5cc(C)c(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)c(C)cc1CNC(C)(C)C(=O)O
• InChI: InChI=1S/C40H46ClN5O6/c1-22-18-32(45-38(51-6)31(22)21-42-20-25-13-16-34(47)44-25)30-12-8-11-29(35(30)41)26-9-7-10-28-27(26)14-15-33(28)52-36-23(2)17-24(37(46-36)50-5)19-43-40(3,4)39(48)49/h7-12,17-18,25,33,42-43H,13-16,19-21H2,1-6H3,(H,44,47)(H,48,49)/t25-,33-/m0/s1
• InChIKey: CVUUSJLTPGKLTL-JQJBXXCASA-N
• XLogP: 6.49
• TPSA: 143.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.29
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]methylamino]-2-methylpropanoic acid (CID 146297404) is 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]methylamino]-2-methylpropanoic acid.

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

The canonical SMILES for 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]methylamino]-2-methylpropanoic acid is COc1nc(O[C@H]2CCc3c(-c4cccc(-c5cc(C)c(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)c(C)cc1CNC(C)(C)C(=O)O.

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

The InChIKey is CVUUSJLTPGKLTL-JQJBXXCASA-N. The full InChI is InChI=1S/C40H46ClN5O6/c1-22-18-32(45-38(51-6)31(22)21-42-20-25-13-16-34(47)44-25)30-12-8-11-29(35(30)41)26-9-7-10-28-27(26)14-15-33(28)52-36-23(2)17-24(37(46-36)50-5)19-43-40(3,4)39(48)49/h7-12,17-18,25,33,42-43H,13-16,19-21H2,1-6H3,(H,44,47)(H,48,49)/t25-,33-/m0/s1.

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

2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]methylamino]-2-methylpropanoic acid has a molecular weight of 728.29 g/mol, XLogP of 6.49, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-methyl-3-pyridinyl]methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 146297404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).