(3S)-4-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[2-(5-cyano-3-pyridinyl)ethyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzothiazol-6-yl]methylamino]-3-hydroxybutanoic acid

C46H46ClN5O7S — CID 166802664

About (3S)-4-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[2-(5-cyano-3-pyridinyl)ethyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzothiazol-6-yl]methylamino]-3-hydroxybutanoic acid

(3S)-4-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[2-(5-cyano-3-pyridinyl)ethyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzothiazol-6-yl]methylamino]-3-hydroxybutanoic acid (PubChem CID 166802664) has the molecular formula C46H46ClN5O7S and a molecular weight of 848.42 g/mol. Its IUPAC name is (3S)-4-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[2-(5-cyano-3-pyridinyl)ethyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzothiazol-6-yl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[2-(5-cyano-3-pyridinyl)ethyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzothiazol-6-yl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 166802664
• Molecular Formula: C46H46ClN5O7S
• Molecular Weight: 848.42 g/mol
• Exact Mass: 847.28
• IUPAC Name: (3S)-4-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[2-(5-cyano-3-pyridinyl)ethyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzothiazol-6-yl]methylamino]-3-hydroxybutanoic acid
• SMILES: Cc1c(COc2cc(CCc3cncc(C#N)c3)c(CNC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc(-c2nc3ccc(CNC[C@@H](O)CC(=O)O)cc3s2)c1C
• InChI: InChI=1S/C46H46ClN5O7S/c1-27-33(26-59-42-16-32(11-9-29-13-31(19-48)22-49-20-29)34(15-40(42)47)23-51-25-36(54)18-45(57)58)5-3-6-37(27)38-7-4-8-39(28(38)2)46-52-41-12-10-30(14-43(41)60-46)21-50-24-35(53)17-44(55)56/h3-8,10,12-16,20,22,35-36,50-51,53-54H,9,11,17-18,21,23-26H2,1-2H3,(H,55,56)(H,57,58)/t35-,36-/m0/s1
• InChIKey: IXWPWCAMHKANLJ-ZPGRZCPFSA-N
• XLogP: 7.38
• TPSA: 197.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	848.42
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[2-(5-cyano-3-pyridinyl)ethyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzothiazol-6-yl]methylamino]-3-hydroxybutanoic acid?

The IUPAC name of (3S)-4-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[2-(5-cyano-3-pyridinyl)ethyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzothiazol-6-yl]methylamino]-3-hydroxybutanoic acid (CID 166802664) is (3S)-4-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[2-(5-cyano-3-pyridinyl)ethyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzothiazol-6-yl]methylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for (3S)-4-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[2-(5-cyano-3-pyridinyl)ethyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzothiazol-6-yl]methylamino]-3-hydroxybutanoic acid?

The canonical SMILES for (3S)-4-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[2-(5-cyano-3-pyridinyl)ethyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzothiazol-6-yl]methylamino]-3-hydroxybutanoic acid is Cc1c(COc2cc(CCc3cncc(C#N)c3)c(CNC[C@@H](O)CC(=O)O)cc2Cl)cccc1-c1cccc(-c2nc3ccc(CNC[C@@H](O)CC(=O)O)cc3s2)c1C.

What is the InChIKey of (3S)-4-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[2-(5-cyano-3-pyridinyl)ethyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzothiazol-6-yl]methylamino]-3-hydroxybutanoic acid?

The InChIKey is IXWPWCAMHKANLJ-ZPGRZCPFSA-N. The full InChI is InChI=1S/C46H46ClN5O7S/c1-27-33(26-59-42-16-32(11-9-29-13-31(19-48)22-49-20-29)34(15-40(42)47)23-51-25-36(54)18-45(57)58)5-3-6-37(27)38-7-4-8-39(28(38)2)46-52-41-12-10-30(14-43(41)60-46)21-50-24-35(53)17-44(55)56/h3-8,10,12-16,20,22,35-36,50-51,53-54H,9,11,17-18,21,23-26H2,1-2H3,(H,55,56)(H,57,58)/t35-,36-/m0/s1.

What are the key properties of (3S)-4-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[2-(5-cyano-3-pyridinyl)ethyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzothiazol-6-yl]methylamino]-3-hydroxybutanoic acid?

(3S)-4-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[2-(5-cyano-3-pyridinyl)ethyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzothiazol-6-yl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 848.42 g/mol, XLogP of 7.38, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[2-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[2-(5-cyano-3-pyridinyl)ethyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzothiazol-6-yl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 166802664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).