ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C40H48ClN5O5S — CID 140867680

About ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 140867680) has the molecular formula C40H48ClN5O5S and a molecular weight of 746.37 g/mol. Its IUPAC name is ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 140867680
• Molecular Formula: C40H48ClN5O5S
• Molecular Weight: 746.37 g/mol
• Exact Mass: 745.31
• IUPAC Name: ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)c(N3CC[C@@H](N(C)C(=O)OC(C)(C)C)C3)nn4C)sc2c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C40H48ClN5O5S/c1-11-49-37(47)33(50-39(3,4)5)31-23(2)20-29-34(32(31)24-12-15-26(41)16-13-24)52-36(42-29)25-14-17-30-28(21-25)35(43-45(30)10)46-19-18-27(22-46)44(9)38(48)51-40(6,7)8/h12-17,20-21,27,33H,11,18-19,22H2,1-10H3/t27-,33+/m1/s1
• InChIKey: AXEVWZDCVJTVRX-SYBRLPANSA-N
• XLogP: 9.34
• TPSA: 99.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.37
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 140867680) is ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)c(N3CC[C@@H](N(C)C(=O)OC(C)(C)C)C3)nn4C)sc2c1-c1ccc(Cl)cc1.

What is the InChIKey of ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is AXEVWZDCVJTVRX-SYBRLPANSA-N. The full InChI is InChI=1S/C40H48ClN5O5S/c1-11-49-37(47)33(50-39(3,4)5)31-23(2)20-29-34(32(31)24-12-15-26(41)16-13-24)52-36(42-29)25-14-17-30-28(21-25)35(43-45(30)10)46-19-18-27(22-46)44(9)38(48)51-40(6,7)8/h12-17,20-21,27,33H,11,18-19,22H2,1-10H3/t27-,33+/m1/s1.

What are the key properties of ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 746.37 g/mol, XLogP of 9.34, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 140867680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).