(2S)-1-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methyl]piperidine-2-carboxylic acid

C52H49Cl2N5O7 — CID 167074026

About (2S)-1-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 167074026) has the molecular formula C52H49Cl2N5O7 and a molecular weight of 926.90 g/mol. Its IUPAC name is (2S)-1-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 167074026
• Molecular Formula: C52H49Cl2N5O7
• Molecular Weight: 926.90 g/mol
• Exact Mass: 925.30
• IUPAC Name: (2S)-1-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C4=NC4)c3)c(CO)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cncc(C4=NC4)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)c1C
• InChI: InChI=1S/C52H49Cl2N5O7/c1-31-35(29-65-50-17-48(63-27-33-13-37(21-55-19-33)45-23-57-45)39(15-43(50)53)25-59-12-4-3-11-47(59)52(61)62)7-5-9-41(31)42-10-6-8-36(32(42)2)30-66-51-18-49(40(26-60)16-44(51)54)64-28-34-14-38(22-56-20-34)46-24-58-46/h5-10,13-22,47,60H,3-4,11-12,23-30H2,1-2H3,(H,61,62)/t47-/m0/s1
• InChIKey: SVENKIPLJMLVQZ-MFERNQICSA-N
• XLogP: 9.92
• TPSA: 148.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.90
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methyl]piperidine-2-carboxylic acid (CID 167074026) is (2S)-1-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methyl]piperidine-2-carboxylic acid is Cc1c(COc2cc(OCc3cncc(C4=NC4)c3)c(CO)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cncc(C4=NC4)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)c1C.

What is the InChIKey of (2S)-1-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methyl]piperidine-2-carboxylic acid?

The InChIKey is SVENKIPLJMLVQZ-MFERNQICSA-N. The full InChI is InChI=1S/C52H49Cl2N5O7/c1-31-35(29-65-50-17-48(63-27-33-13-37(21-55-19-33)45-23-57-45)39(15-43(50)53)25-59-12-4-3-11-47(59)52(61)62)7-5-9-41(31)42-10-6-8-36(32(42)2)30-66-51-18-49(40(26-60)16-44(51)54)64-28-34-14-38(22-56-20-34)46-24-58-46/h5-10,13-22,47,60H,3-4,11-12,23-30H2,1-2H3,(H,61,62)/t47-/m0/s1.

What are the key properties of (2S)-1-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methyl]piperidine-2-carboxylic acid?

(2S)-1-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 926.90 g/mol, XLogP of 9.92, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[2-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-4-[[3-[3-[[5-[[5-(2H-azirin-3-yl)-3-pyridinyl]methoxy]-2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chlorophenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 167074026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).