2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[[5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-thiomorpholin-4-yl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid

C58H66Cl2N6O12S2 — CID 146299942

About 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[[5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-thiomorpholin-4-yl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid

2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[[5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-thiomorpholin-4-yl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid (PubChem CID 146299942) has the molecular formula C58H66Cl2N6O12S2 and a molecular weight of 1174.24 g/mol. Its IUPAC name is 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[[5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-thiomorpholin-4-yl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[[5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-thiomorpholin-4-yl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid
• PubChem CID: 146299942
• Molecular Formula: C58H66Cl2N6O12S2
• Molecular Weight: 1174.24 g/mol
• Exact Mass: 1172.36
• IUPAC Name: 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[[5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-thiomorpholin-4-yl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(N4CCSCC4)c3)c(CNC(CCO)C(=O)O)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cncc(N4CCS(=O)(=O)CC4)c3)c(CNC(CCO)C(=O)O)cc2Cl)c1C
• InChI: InChI=1S/C58H66Cl2N6O12S2/c1-37-41(35-77-55-25-53(43(23-49(55)59)29-63-51(9-15-67)57(69)70)75-33-39-21-45(31-61-27-39)65-11-17-79-18-12-65)5-3-7-47(37)48-8-4-6-42(38(48)2)36-78-56-26-54(44(24-50(56)60)30-64-52(10-16-68)58(71)72)76-34-40-22-46(32-62-28-40)66-13-19-80(73,74)20-14-66/h3-8,21-28,31-32,51-52,63-64,67-68H,9-20,29-30,33-36H2,1-2H3,(H,69,70)(H,71,72)
• InChIKey: IWTNZBRDEINTTK-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 242.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1174.24
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[[5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-thiomorpholin-4-yl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid?

The IUPAC name of 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[[5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-thiomorpholin-4-yl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid (CID 146299942) is 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[[5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-thiomorpholin-4-yl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid.

What is the SMILES notation for 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[[5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-thiomorpholin-4-yl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid?

The canonical SMILES for 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[[5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-thiomorpholin-4-yl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid is Cc1c(COc2cc(OCc3cncc(N4CCSCC4)c3)c(CNC(CCO)C(=O)O)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cncc(N4CCS(=O)(=O)CC4)c3)c(CNC(CCO)C(=O)O)cc2Cl)c1C.

What is the InChIKey of 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[[5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-thiomorpholin-4-yl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid?

The InChIKey is IWTNZBRDEINTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H66Cl2N6O12S2/c1-37-41(35-77-55-25-53(43(23-49(55)59)29-63-51(9-15-67)57(69)70)75-33-39-21-45(31-61-27-39)65-11-17-79-18-12-65)5-3-7-47(37)48-8-4-6-42(38(48)2)36-78-56-26-54(44(24-50(56)60)30-64-52(10-16-68)58(71)72)76-34-40-22-46(32-62-28-40)66-13-19-80(73,74)20-14-66/h3-8,21-28,31-32,51-52,63-64,67-68H,9-20,29-30,33-36H2,1-2H3,(H,69,70)(H,71,72).

What are the key properties of 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[[5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-thiomorpholin-4-yl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid?

2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[[5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-thiomorpholin-4-yl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid has a molecular weight of 1174.24 g/mol, XLogP of 8.02, 27 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[[5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-thiomorpholin-4-yl-3-pyridinyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 146299942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).