(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonan-7-yl]propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

C50H60ClN5O7 — CID 153342979

About (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonan-7-yl]propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonan-7-yl]propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 153342979) has the molecular formula C50H60ClN5O7 and a molecular weight of 878.51 g/mol. Its IUPAC name is (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonan-7-yl]propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonan-7-yl]propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 153342979
• Molecular Formula: C50H60ClN5O7
• Molecular Weight: 878.51 g/mol
• Exact Mass: 877.42
• IUPAC Name: (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonan-7-yl]propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CCC3(CC2)CC(NC(=O)OC(C)(C)C)C3)c1
• InChI: InChI=1S/C50H60ClN5O7/c1-34-38(33-62-46-25-45(61-32-36-22-35(28-52)29-53-30-36)39(24-43(46)51)31-56-18-6-5-14-44(56)47(57)58)11-8-13-42(34)37-10-7-12-41(23-37)60-21-9-17-55-19-15-50(16-20-55)26-40(27-50)54-48(59)63-49(2,3)4/h7-8,10-13,22-25,29-30,40,44H,5-6,9,14-21,26-27,31-33H2,1-4H3,(H,54,59)(H,57,58)/t44-/m0/s1
• InChIKey: WXZJSQCABSLMEK-SJARJILFSA-N
• XLogP: 9.72
• TPSA: 146.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.51
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonan-7-yl]propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonan-7-yl]propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 153342979) is (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonan-7-yl]propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonan-7-yl]propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonan-7-yl]propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cccc(OCCCN2CCC3(CC2)CC(NC(=O)OC(C)(C)C)C3)c1.

What is the InChIKey of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonan-7-yl]propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The InChIKey is WXZJSQCABSLMEK-SJARJILFSA-N. The full InChI is InChI=1S/C50H60ClN5O7/c1-34-38(33-62-46-25-45(61-32-36-22-35(28-52)29-53-30-36)39(24-43(46)51)31-56-18-6-5-14-44(56)47(57)58)11-8-13-42(34)37-10-7-12-41(23-37)60-21-9-17-55-19-15-50(16-20-55)26-40(27-50)54-48(59)63-49(2,3)4/h7-8,10-13,22-25,29-30,40,44H,5-6,9,14-21,26-27,31-33H2,1-4H3,(H,54,59)(H,57,58)/t44-/m0/s1.

What are the key properties of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonan-7-yl]propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonan-7-yl]propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 878.51 g/mol, XLogP of 9.72, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azaspiro[3.5]nonan-7-yl]propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 153342979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).