(2S)-3-[[4-[[3-[3-[[4-[[[(2S)-2-carboxy-2-hydroxyethyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-2-hydroxypropanoic acid

C44H44Cl2N4O10 — CID 135361195

About (2S)-3-[[4-[[3-[3-[[4-[[[(2S)-2-carboxy-2-hydroxyethyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-2-hydroxypropanoic acid

(2S)-3-[[4-[[3-[3-[[4-[[[(2S)-2-carboxy-2-hydroxyethyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-2-hydroxypropanoic acid (PubChem CID 135361195) has the molecular formula C44H44Cl2N4O10 and a molecular weight of 859.76 g/mol. Its IUPAC name is (2S)-3-[[4-[[3-[3-[[4-[[[(2S)-2-carboxy-2-hydroxyethyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[4-[[3-[3-[[4-[[[(2S)-2-carboxy-2-hydroxyethyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-2-hydroxypropanoic acid
• PubChem CID: 135361195
• Molecular Formula: C44H44Cl2N4O10
• Molecular Weight: 859.76 g/mol
• Exact Mass: 858.24
• IUPAC Name: (2S)-3-[[4-[[3-[3-[[4-[[[(2S)-2-carboxy-2-hydroxyethyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-2-hydroxypropanoic acid
• SMILES: COc1cc(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CNC[C@H](O)C(=O)O)cc4Cl)c3C)c2C)c(Cl)cc1CNC[C@H](O)C(=O)O
• InChI: InChI=1S/C44H44Cl2N4O10/c1-25-29(23-59-41-13-39(57-3)31(11-35(41)45)18-49-20-37(51)43(53)54)6-4-8-33(25)34-9-5-7-30(26(34)2)24-60-42-14-40(58-22-28-10-27(15-47)16-48-17-28)32(12-36(42)46)19-50-21-38(52)44(55)56/h4-14,16-17,37-38,49-52H,18-24H2,1-3H3,(H,53,54)(H,55,56)/t37-,38-/m0/s1
• InChIKey: RUJHOMMSQBUTAM-UWXQCODUSA-N
• XLogP: 6.36
• TPSA: 212.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	859.76
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[4-[[3-[3-[[4-[[[(2S)-2-carboxy-2-hydroxyethyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-2-hydroxypropanoic acid?

The IUPAC name of (2S)-3-[[4-[[3-[3-[[4-[[[(2S)-2-carboxy-2-hydroxyethyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-2-hydroxypropanoic acid (CID 135361195) is (2S)-3-[[4-[[3-[3-[[4-[[[(2S)-2-carboxy-2-hydroxyethyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-2-hydroxypropanoic acid.

What is the SMILES notation for (2S)-3-[[4-[[3-[3-[[4-[[[(2S)-2-carboxy-2-hydroxyethyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-2-hydroxypropanoic acid?

The canonical SMILES for (2S)-3-[[4-[[3-[3-[[4-[[[(2S)-2-carboxy-2-hydroxyethyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-2-hydroxypropanoic acid is COc1cc(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CNC[C@H](O)C(=O)O)cc4Cl)c3C)c2C)c(Cl)cc1CNC[C@H](O)C(=O)O.

What is the InChIKey of (2S)-3-[[4-[[3-[3-[[4-[[[(2S)-2-carboxy-2-hydroxyethyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-2-hydroxypropanoic acid?

The InChIKey is RUJHOMMSQBUTAM-UWXQCODUSA-N. The full InChI is InChI=1S/C44H44Cl2N4O10/c1-25-29(23-59-41-13-39(57-3)31(11-35(41)45)18-49-20-37(51)43(53)54)6-4-8-33(25)34-9-5-7-30(26(34)2)24-60-42-14-40(58-22-28-10-27(15-47)16-48-17-28)32(12-36(42)46)19-50-21-38(52)44(55)56/h4-14,16-17,37-38,49-52H,18-24H2,1-3H3,(H,53,54)(H,55,56)/t37-,38-/m0/s1.

What are the key properties of (2S)-3-[[4-[[3-[3-[[4-[[[(2S)-2-carboxy-2-hydroxyethyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-2-hydroxypropanoic acid?

(2S)-3-[[4-[[3-[3-[[4-[[[(2S)-2-carboxy-2-hydroxyethyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-2-hydroxypropanoic acid has a molecular weight of 859.76 g/mol, XLogP of 6.36, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[4-[[3-[3-[[4-[[[(2S)-2-carboxy-2-hydroxyethyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxyphenyl]methylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 135361195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).