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

C44H39ClN8O5 — CID 156560096

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

(2S)-2-[[5-chloro-4-[[4-[2-cyano-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 156560096) has the molecular formula C44H39ClN8O5 and a molecular weight of 795.30 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-4-[[4-[2-cyano-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-chloro-4-[[4-[2-cyano-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 156560096
• Molecular Formula: C44H39ClN8O5
• Molecular Weight: 795.30 g/mol
• Exact Mass: 794.27
• IUPAC Name: (2S)-2-[[5-chloro-4-[[4-[2-cyano-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: N#Cc1cncc(COc2cc(Cn3ncc4c(-c5cccc(-c6ccc(CNC[C@@H]7CCC(=O)N7)cc6)c5C#N)cccc43)c(Cl)cc2CN[C@@H](CO)C(=O)O)c1
• InChI: InChI=1S/C44H39ClN8O5/c45-39-14-31(21-50-40(25-54)44(56)57)42(58-26-29-13-28(16-46)19-48-20-29)15-32(39)24-53-41-6-2-5-36(38(41)23-51-53)35-4-1-3-34(37(35)17-47)30-9-7-27(8-10-30)18-49-22-33-11-12-43(55)52-33/h1-10,13-15,19-20,23,33,40,49-50,54H,11-12,18,21-22,24-26H2,(H,52,55)(H,56,57)/t33-,40-/m0/s1
• InChIKey: CCFMEMFJTXYRCU-QQLMSYFVSA-N
• XLogP: 5.69
• TPSA: 198.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.30
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[5-chloro-4-[[4-[2-cyano-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 156560096) is (2S)-2-[[5-chloro-4-[[4-[2-cyano-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

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

The canonical SMILES for (2S)-2-[[5-chloro-4-[[4-[2-cyano-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is N#Cc1cncc(COc2cc(Cn3ncc4c(-c5cccc(-c6ccc(CNC[C@@H]7CCC(=O)N7)cc6)c5C#N)cccc43)c(Cl)cc2CN[C@@H](CO)C(=O)O)c1.

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

The InChIKey is CCFMEMFJTXYRCU-QQLMSYFVSA-N. The full InChI is InChI=1S/C44H39ClN8O5/c45-39-14-31(21-50-40(25-54)44(56)57)42(58-26-29-13-28(16-46)19-48-20-29)15-32(39)24-53-41-6-2-5-36(38(41)23-51-53)35-4-1-3-34(37(35)17-47)30-9-7-27(8-10-30)18-49-22-33-11-12-43(55)52-33/h1-10,13-15,19-20,23,33,40,49-50,54H,11-12,18,21-22,24-26H2,(H,52,55)(H,56,57)/t33-,40-/m0/s1.

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

(2S)-2-[[5-chloro-4-[[4-[2-cyano-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 795.30 g/mol, XLogP of 5.69, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-chloro-4-[[4-[2-cyano-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 156560096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).