2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)-(cyclopropylmethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-(cyclopropylmethyl)amino]pentanoic acid

C61H64Cl2N6O9 — CID 134295039

About 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)-(cyclopropylmethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-(cyclopropylmethyl)amino]pentanoic acid

2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)-(cyclopropylmethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-(cyclopropylmethyl)amino]pentanoic acid (PubChem CID 134295039) has the molecular formula C61H64Cl2N6O9 and a molecular weight of 1096.12 g/mol. Its IUPAC name is 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)-(cyclopropylmethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-(cyclopropylmethyl)amino]pentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)-(cyclopropylmethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-(cyclopropylmethyl)amino]pentanoic acid
• PubChem CID: 134295039
• Molecular Formula: C61H64Cl2N6O9
• Molecular Weight: 1096.12 g/mol
• Exact Mass: 1094.41
• IUPAC Name: 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)-(cyclopropylmethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-(cyclopropylmethyl)amino]pentanoic acid
• SMILES: CCCC(C(=O)O)N(Cc1cc(Cl)c(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CN(CC5CC5)C(CCO)C(=O)O)cc4Cl)c3C)c2C)cc1OCc1cncc(C#N)c1)CC1CC1
• InChI: InChI=1S/C61H64Cl2N6O9/c1-4-7-54(60(71)72)68(30-40-12-13-40)32-48-20-52(62)58(22-56(48)75-34-44-18-42(24-64)26-66-28-44)77-36-46-8-5-10-50(38(46)2)51-11-6-9-47(39(51)3)37-78-59-23-57(76-35-45-19-43(25-65)27-67-29-45)49(21-53(59)63)33-69(31-41-14-15-41)55(16-17-70)61(73)74/h5-6,8-11,18-23,26-29,40-41,54-55,70H,4,7,12-17,30-37H2,1-3H3,(H,71,72)(H,73,74)
• InChIKey: AKHVUQGQCWPQKB-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 211.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.12
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)-(cyclopropylmethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-(cyclopropylmethyl)amino]pentanoic acid?

The IUPAC name of 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)-(cyclopropylmethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-(cyclopropylmethyl)amino]pentanoic acid (CID 134295039) is 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)-(cyclopropylmethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-(cyclopropylmethyl)amino]pentanoic acid.

What is the SMILES notation for 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)-(cyclopropylmethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-(cyclopropylmethyl)amino]pentanoic acid?

The canonical SMILES for 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)-(cyclopropylmethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-(cyclopropylmethyl)amino]pentanoic acid is CCCC(C(=O)O)N(Cc1cc(Cl)c(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CN(CC5CC5)C(CCO)C(=O)O)cc4Cl)c3C)c2C)cc1OCc1cncc(C#N)c1)CC1CC1.

What is the InChIKey of 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)-(cyclopropylmethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-(cyclopropylmethyl)amino]pentanoic acid?

The InChIKey is AKHVUQGQCWPQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H64Cl2N6O9/c1-4-7-54(60(71)72)68(30-40-12-13-40)32-48-20-52(62)58(22-56(48)75-34-44-18-42(24-64)26-66-28-44)77-36-46-8-5-10-50(38(46)2)51-11-6-9-47(39(51)3)37-78-59-23-57(76-35-45-19-43(25-65)27-67-29-45)49(21-53(59)63)33-69(31-41-14-15-41)55(16-17-70)61(73)74/h5-6,8-11,18-23,26-29,40-41,54-55,70H,4,7,12-17,30-37H2,1-3H3,(H,71,72)(H,73,74).

What are the key properties of 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)-(cyclopropylmethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-(cyclopropylmethyl)amino]pentanoic acid?

2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)-(cyclopropylmethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-(cyclopropylmethyl)amino]pentanoic acid has a molecular weight of 1096.12 g/mol, XLogP of 11.64, 29 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)-(cyclopropylmethyl)amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-(cyclopropylmethyl)amino]pentanoic acid is sourced from PubChem (CID 134295039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).