2-[[5-chloro-4-[[7-chloro-4-[2-chloro-3-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid

C38H38Cl3N5O6 — CID 167201356

About 2-[[5-chloro-4-[[7-chloro-4-[2-chloro-3-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid

2-[[5-chloro-4-[[7-chloro-4-[2-chloro-3-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 167201356) has the molecular formula C38H38Cl3N5O6 and a molecular weight of 767.11 g/mol. Its IUPAC name is 2-[[5-chloro-4-[[7-chloro-4-[2-chloro-3-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-4-[[7-chloro-4-[2-chloro-3-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 167201356
• Molecular Formula: C38H38Cl3N5O6
• Molecular Weight: 767.11 g/mol
• Exact Mass: 765.19
• IUPAC Name: 2-[[5-chloro-4-[[7-chloro-4-[2-chloro-3-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: COc1cc(-c2cccc(-c3ccc(Cl)c4c3cnn4Cc3cc(OC)c(CNC(CO)C(=O)O)cc3Cl)c2Cl)ccc1CNCC1CCC(=O)N1
• InChI: InChI=1S/C38H38Cl3N5O6/c1-51-33-13-21(6-7-22(33)15-42-17-25-8-11-35(48)45-25)26-4-3-5-28(36(26)41)27-9-10-30(39)37-29(27)18-44-46(37)19-24-14-34(52-2)23(12-31(24)40)16-43-32(20-47)38(49)50/h3-7,9-10,12-14,18,25,32,42-43,47H,8,11,15-17,19-20H2,1-2H3,(H,45,48)(H,49,50)
• InChIKey: IGPAIGQTPLXFSX-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 146.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.11
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-4-[[7-chloro-4-[2-chloro-3-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[5-chloro-4-[[7-chloro-4-[2-chloro-3-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid (CID 167201356) is 2-[[5-chloro-4-[[7-chloro-4-[2-chloro-3-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[5-chloro-4-[[7-chloro-4-[2-chloro-3-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[5-chloro-4-[[7-chloro-4-[2-chloro-3-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid is COc1cc(-c2cccc(-c3ccc(Cl)c4c3cnn4Cc3cc(OC)c(CNC(CO)C(=O)O)cc3Cl)c2Cl)ccc1CNCC1CCC(=O)N1.

What is the InChIKey of 2-[[5-chloro-4-[[7-chloro-4-[2-chloro-3-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is IGPAIGQTPLXFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38Cl3N5O6/c1-51-33-13-21(6-7-22(33)15-42-17-25-8-11-35(48)45-25)26-4-3-5-28(36(26)41)27-9-10-30(39)37-29(27)18-44-46(37)19-24-14-34(52-2)23(12-31(24)40)16-43-32(20-47)38(49)50/h3-7,9-10,12-14,18,25,32,42-43,47H,8,11,15-17,19-20H2,1-2H3,(H,45,48)(H,49,50).

What are the key properties of 2-[[5-chloro-4-[[7-chloro-4-[2-chloro-3-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid?

2-[[5-chloro-4-[[7-chloro-4-[2-chloro-3-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 767.11 g/mol, XLogP of 6.30, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-4-[[7-chloro-4-[2-chloro-3-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 167201356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).