(2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-6-methylphenyl]methyl]piperidine-2-carboxylic acid

C43H52N4O6 — CID 175341042

About (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-6-methylphenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-6-methylphenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 175341042) has the molecular formula C43H52N4O6 and a molecular weight of 720.91 g/mol. Its IUPAC name is (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-6-methylphenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-6-methylphenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 175341042
• Molecular Formula: C43H52N4O6
• Molecular Weight: 720.91 g/mol
• Exact Mass: 720.39
• IUPAC Name: (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-6-methylphenyl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1cc(OCC2(OCCCN3CC[C@@H](O)C3)C=CC=C(c3ccccc3)C2(C)C)cc(OCc2cncc(C#N)c2)c1CN1CCCC[C@H]1C(=O)O
• InChI: InChI=1S/C43H52N4O6/c1-31-21-36(23-40(51-29-33-22-32(24-44)25-45-26-33)37(31)28-47-18-8-7-14-39(47)41(49)50)52-30-43(53-20-10-17-46-19-15-35(48)27-46)16-9-13-38(42(43,2)3)34-11-5-4-6-12-34/h4-6,9,11-13,16,21-23,25-26,35,39,48H,7-8,10,14-15,17-20,27-30H2,1-3H3,(H,49,50)/t35-,39+,43?/m1/s1
• InChIKey: RBIDWTDSRMSKSO-YZLAFJBJSA-N
• XLogP: 6.55
• TPSA: 128.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.91
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-6-methylphenyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-6-methylphenyl]methyl]piperidine-2-carboxylic acid (CID 175341042) is (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-6-methylphenyl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-6-methylphenyl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-6-methylphenyl]methyl]piperidine-2-carboxylic acid is Cc1cc(OCC2(OCCCN3CC[C@@H](O)C3)C=CC=C(c3ccccc3)C2(C)C)cc(OCc2cncc(C#N)c2)c1CN1CCCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-6-methylphenyl]methyl]piperidine-2-carboxylic acid?

The InChIKey is RBIDWTDSRMSKSO-YZLAFJBJSA-N. The full InChI is InChI=1S/C43H52N4O6/c1-31-21-36(23-40(51-29-33-22-32(24-44)25-45-26-33)37(31)28-47-18-8-7-14-39(47)41(49)50)52-30-43(53-20-10-17-46-19-15-35(48)27-46)16-9-13-38(42(43,2)3)34-11-5-4-6-12-34/h4-6,9,11-13,16,21-23,25-26,35,39,48H,7-8,10,14-15,17-20,27-30H2,1-3H3,(H,49,50)/t35-,39+,43?/m1/s1.

What are the key properties of (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-6-methylphenyl]methyl]piperidine-2-carboxylic acid?

(2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-6-methylphenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 720.91 g/mol, XLogP of 6.55, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-6-methylphenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 175341042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).