(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperazine-2-carboxylic acid

C42H50ClN5O5 — CID 175385586

About (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperazine-2-carboxylic acid

(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperazine-2-carboxylic acid (PubChem CID 175385586) has the molecular formula C42H50ClN5O5 and a molecular weight of 740.34 g/mol. Its IUPAC name is (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperazine-2-carboxylic acid
• PubChem CID: 175385586
• Molecular Formula: C42H50ClN5O5
• Molecular Weight: 740.34 g/mol
• Exact Mass: 739.35
• IUPAC Name: (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperazine-2-carboxylic acid
• SMILES: CC1(C)C(c2ccccc2)=CC=CC1(CCCCN1CC[C@@H](O)C1)COc1cc(OCc2cncc(C#N)c2)c(CN2CCNC[C@H]2C(=O)O)cc1Cl
• InChI: InChI=1S/C42H50ClN5O5/c1-41(2)35(32-9-4-3-5-10-32)11-8-14-42(41,13-6-7-16-47-17-12-34(49)27-47)29-53-39-21-38(52-28-31-19-30(22-44)23-46-24-31)33(20-36(39)43)26-48-18-15-45-25-37(48)40(50)51/h3-5,8-11,14,19-21,23-24,34,37,45,49H,6-7,12-13,15-18,25-29H2,1-2H3,(H,50,51)/t34-,37+,42?/m1/s1
• InChIKey: CGWZONKDLZECQX-FCGYRNIXSA-N
• XLogP: 6.33
• TPSA: 131.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.34
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
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-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperazine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperazine-2-carboxylic acid (CID 175385586) is (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperazine-2-carboxylic acid.

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

The canonical SMILES for (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperazine-2-carboxylic acid is CC1(C)C(c2ccccc2)=CC=CC1(CCCCN1CC[C@@H](O)C1)COc1cc(OCc2cncc(C#N)c2)c(CN2CCNC[C@H]2C(=O)O)cc1Cl.

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

The InChIKey is CGWZONKDLZECQX-FCGYRNIXSA-N. The full InChI is InChI=1S/C42H50ClN5O5/c1-41(2)35(32-9-4-3-5-10-32)11-8-14-42(41,13-6-7-16-47-17-12-34(49)27-47)29-53-39-21-38(52-28-31-19-30(22-44)23-46-24-31)33(20-36(39)43)26-48-18-15-45-25-37(48)40(50)51/h3-5,8-11,14,19-21,23-24,34,37,45,49H,6-7,12-13,15-18,25-29H2,1-2H3,(H,50,51)/t34-,37+,42?/m1/s1.

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

(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperazine-2-carboxylic acid has a molecular weight of 740.34 g/mol, XLogP of 6.33, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 175385586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).