2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxymethyl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C40H47ClN4O7 — CID 175340780

About 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxymethyl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxymethyl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 175340780) has the molecular formula C40H47ClN4O7 and a molecular weight of 731.29 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxymethyl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxymethyl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 175340780
• Molecular Formula: C40H47ClN4O7
• Molecular Weight: 731.29 g/mol
• Exact Mass: 730.31
• IUPAC Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxymethyl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: CC(CO)(NCc1cc(Cl)c(OCC2(COCCN3CC[C@@H](O)C3)C=CC=C(c3ccccc3)C2(C)C)cc1OCc1cncc(C#N)c1)C(=O)O
• InChI: InChI=1S/C40H47ClN4O7/c1-38(2)33(30-8-5-4-6-9-30)10-7-12-40(38,26-50-15-14-45-13-11-32(47)23-45)27-52-36-18-35(51-24-29-16-28(19-42)20-43-21-29)31(17-34(36)41)22-44-39(3,25-46)37(48)49/h4-10,12,16-18,20-21,32,44,46-47H,11,13-15,22-27H2,1-3H3,(H,48,49)/t32-,39?,40?/m1/s1
• InChIKey: DTDHILLKGBVIOV-BWOQZMKLSA-N
• XLogP: 5.24
• TPSA: 157.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.29
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
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 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxymethyl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxymethyl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 175340780) is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxymethyl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxymethyl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxymethyl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is CC(CO)(NCc1cc(Cl)c(OCC2(COCCN3CC[C@@H](O)C3)C=CC=C(c3ccccc3)C2(C)C)cc1OCc1cncc(C#N)c1)C(=O)O.

What is the InChIKey of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxymethyl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is DTDHILLKGBVIOV-BWOQZMKLSA-N. The full InChI is InChI=1S/C40H47ClN4O7/c1-38(2)33(30-8-5-4-6-9-30)10-7-12-40(38,26-50-15-14-45-13-11-32(47)23-45)27-52-36-18-35(51-24-29-16-28(19-42)20-43-21-29)31(17-34(36)41)22-44-39(3,25-46)37(48)49/h4-10,12,16-18,20-21,32,44,46-47H,11,13-15,22-27H2,1-3H3,(H,48,49)/t32-,39?,40?/m1/s1.

What are the key properties of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxymethyl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxymethyl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 731.29 g/mol, XLogP of 5.24, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxymethyl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 175340780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).