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

C42H49Cl3N2O6 — CID 175340951

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

(2S)-1-[[5-chloro-2-[(3,5-dichlorophenyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 175340951) has the molecular formula C42H49Cl3N2O6 and a molecular weight of 784.22 g/mol. Its IUPAC name is (2S)-1-[[5-chloro-2-[(3,5-dichlorophenyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[5-chloro-2-[(3,5-dichlorophenyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 175340951
• Molecular Formula: C42H49Cl3N2O6
• Molecular Weight: 784.22 g/mol
• Exact Mass: 782.27
• IUPAC Name: (2S)-1-[[5-chloro-2-[(3,5-dichlorophenyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• SMILES: CC1(C)C(c2ccccc2)=CC=CC1(COc1cc(OCc2cc(Cl)cc(Cl)c2)c(CN2CCCC[C@H]2C(=O)O)cc1Cl)OCCCN1CC[C@@H](O)C1
• InChI: InChI=1S/C42H49Cl3N2O6/c1-41(2)35(30-10-4-3-5-11-30)12-8-15-42(41,53-19-9-16-46-18-14-34(48)26-46)28-52-39-24-38(51-27-29-20-32(43)23-33(44)21-29)31(22-36(39)45)25-47-17-7-6-13-37(47)40(49)50/h3-5,8,10-12,15,20-24,34,37,48H,6-7,9,13-14,16-19,25-28H2,1-2H3,(H,49,50)/t34-,37+,42?/m1/s1
• InChIKey: PGUZFYDPPSSXNO-FCGYRNIXSA-N
• XLogP: 8.94
• TPSA: 91.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.22
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(3,5-dichlorophenyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[5-chloro-2-[(3,5-dichlorophenyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 175340951) is (2S)-1-[[5-chloro-2-[(3,5-dichlorophenyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

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

The canonical SMILES for (2S)-1-[[5-chloro-2-[(3,5-dichlorophenyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is CC1(C)C(c2ccccc2)=CC=CC1(COc1cc(OCc2cc(Cl)cc(Cl)c2)c(CN2CCCC[C@H]2C(=O)O)cc1Cl)OCCCN1CC[C@@H](O)C1.

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

The InChIKey is PGUZFYDPPSSXNO-FCGYRNIXSA-N. The full InChI is InChI=1S/C42H49Cl3N2O6/c1-41(2)35(30-10-4-3-5-11-30)12-8-15-42(41,53-19-9-16-46-18-14-34(48)26-46)28-52-39-24-38(51-27-29-20-32(43)23-33(44)21-29)31(22-36(39)45)25-47-17-7-6-13-37(47)40(49)50/h3-5,8,10-12,15,20-24,34,37,48H,6-7,9,13-14,16-19,25-28H2,1-2H3,(H,49,50)/t34-,37+,42?/m1/s1.

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

(2S)-1-[[5-chloro-2-[(3,5-dichlorophenyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 784.22 g/mol, XLogP of 8.94, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[5-chloro-2-[(3,5-dichlorophenyl)methoxy]-4-[[1-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 175340951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).