(2S)-2-[[5-chloro-4-[[4-[2-chloro-5-methyl-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

C44H41Cl2N7O5 — CID 156559693

About (2S)-2-[[5-chloro-4-[[4-[2-chloro-5-methyl-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-chloro-5-methyl-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 156559693) has the molecular formula C44H41Cl2N7O5 and a molecular weight of 818.76 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-4-[[4-[2-chloro-5-methyl-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-chloro-5-methyl-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: 156559693
• Molecular Formula: C44H41Cl2N7O5
• Molecular Weight: 818.76 g/mol
• Exact Mass: 817.25
• IUPAC Name: (2S)-2-[[5-chloro-4-[[4-[2-chloro-5-methyl-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: Cc1cc(-c2ccc(CNC[C@@H]3CCC(=O)N3)cc2)c(Cl)c(-c2cccc3c2cnn3Cc2cc(OCc3cncc(C#N)c3)c(CN[C@@H](CO)C(=O)O)cc2Cl)c1
• InChI: InChI=1S/C44H41Cl2N7O5/c1-26-11-35(30-7-5-27(6-8-30)17-49-21-33-9-10-42(55)52-33)43(46)36(12-26)34-3-2-4-40-37(34)22-51-53(40)23-32-15-41(58-25-29-13-28(16-47)18-48-19-29)31(14-38(32)45)20-50-39(24-54)44(56)57/h2-8,11-15,18-19,22,33,39,49-50,54H,9-10,17,20-21,23-25H2,1H3,(H,52,55)(H,56,57)/t33-,39-/m0/s1
• InChIKey: KYKOYYZEEKOQCA-AJCPBJRWSA-N
• XLogP: 6.78
• TPSA: 174.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.76
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-4-[[4-[2-chloro-5-methyl-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-chloro-5-methyl-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 156559693) is (2S)-2-[[5-chloro-4-[[4-[2-chloro-5-methyl-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-chloro-5-methyl-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-chloro-5-methyl-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 Cc1cc(-c2ccc(CNC[C@@H]3CCC(=O)N3)cc2)c(Cl)c(-c2cccc3c2cnn3Cc2cc(OCc3cncc(C#N)c3)c(CN[C@@H](CO)C(=O)O)cc2Cl)c1.

What is the InChIKey of (2S)-2-[[5-chloro-4-[[4-[2-chloro-5-methyl-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 KYKOYYZEEKOQCA-AJCPBJRWSA-N. The full InChI is InChI=1S/C44H41Cl2N7O5/c1-26-11-35(30-7-5-27(6-8-30)17-49-21-33-9-10-42(55)52-33)43(46)36(12-26)34-3-2-4-40-37(34)22-51-53(40)23-32-15-41(58-25-29-13-28(16-47)18-48-19-29)31(14-38(32)45)20-50-39(24-54)44(56)57/h2-8,11-15,18-19,22,33,39,49-50,54H,9-10,17,20-21,23-25H2,1H3,(H,52,55)(H,56,57)/t33-,39-/m0/s1.

What are the key properties of (2S)-2-[[5-chloro-4-[[4-[2-chloro-5-methyl-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-chloro-5-methyl-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 818.76 g/mol, XLogP of 6.78, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-chloro-4-[[4-[2-chloro-5-methyl-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 156559693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).