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

C38H41Cl3N4O8 — CID 175341002

About 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6,6-dichloro-1-[3-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]propoxy]-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-[[6,6-dichloro-1-[3-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 175341002) has the molecular formula C38H41Cl3N4O8 and a molecular weight of 788.12 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6,6-dichloro-1-[3-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]propoxy]-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-[[6,6-dichloro-1-[3-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 175341002
• Molecular Formula: C38H41Cl3N4O8
• Molecular Weight: 788.12 g/mol
• Exact Mass: 786.20
• IUPAC Name: 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6,6-dichloro-1-[3-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: CC(CO)(NCc1cc(Cl)c(OCC2(OCCCN3C[C@@H](O)[C@H](O)C3)C=CC=C(c3ccccc3)C2(Cl)Cl)cc1OCc1cncc(C#N)c1)C(=O)O
• InChI: InChI=1S/C38H41Cl3N4O8/c1-36(23-46,35(49)50)44-19-28-14-30(39)34(15-33(28)51-22-26-13-25(16-42)17-43-18-26)52-24-37(53-12-6-11-45-20-31(47)32(48)21-45)10-5-9-29(38(37,40)41)27-7-3-2-4-8-27/h2-5,7-10,13-15,17-18,31-32,44,46-48H,6,11-12,19-24H2,1H3,(H,49,50)/t31-,32-,36?,37?/m1/s1
• InChIKey: VBKUXMBSNJRMOQ-FMYCUIGYSA-N
• XLogP: 4.50
• TPSA: 177.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.12
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6,6-dichloro-1-[3-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]propoxy]-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-[[6,6-dichloro-1-[3-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 175341002) is 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6,6-dichloro-1-[3-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]propoxy]-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-[[6,6-dichloro-1-[3-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]propoxy]-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-[[6,6-dichloro-1-[3-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is CC(CO)(NCc1cc(Cl)c(OCC2(OCCCN3C[C@@H](O)[C@H](O)C3)C=CC=C(c3ccccc3)C2(Cl)Cl)cc1OCc1cncc(C#N)c1)C(=O)O.

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

The InChIKey is VBKUXMBSNJRMOQ-FMYCUIGYSA-N. The full InChI is InChI=1S/C38H41Cl3N4O8/c1-36(23-46,35(49)50)44-19-28-14-30(39)34(15-33(28)51-22-26-13-25(16-42)17-43-18-26)52-24-37(53-12-6-11-45-20-31(47)32(48)21-45)10-5-9-29(38(37,40)41)27-7-3-2-4-8-27/h2-5,7-10,13-15,17-18,31-32,44,46-48H,6,11-12,19-24H2,1H3,(H,49,50)/t31-,32-,36?,37?/m1/s1.

What are the key properties of 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6,6-dichloro-1-[3-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]propoxy]-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-[[6,6-dichloro-1-[3-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 788.12 g/mol, XLogP of 4.50, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[6,6-dichloro-1-[3-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 175341002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).