(2S)-2-[[4-[[2-bromo-3-[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

C37H36BrClN6O6 — CID 164820694

About (2S)-2-[[4-[[2-bromo-3-[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

(2S)-2-[[4-[[2-bromo-3-[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 164820694) has the molecular formula C37H36BrClN6O6 and a molecular weight of 776.09 g/mol. Its IUPAC name is (2S)-2-[[4-[[2-bromo-3-[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[2-bromo-3-[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 164820694
• Molecular Formula: C37H36BrClN6O6
• Molecular Weight: 776.09 g/mol
• Exact Mass: 774.16
• IUPAC Name: (2S)-2-[[4-[[2-bromo-3-[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: N#Cc1cncc(COc2cc(OCc3cccc(-c4cccc5c4cnn5CCN4CC[C@@H](O)C4)c3Br)c(Cl)cc2CN[C@@H](CO)C(=O)O)c1
• InChI: InChI=1S/C37H36BrClN6O6/c38-36-25(3-1-5-29(36)28-4-2-6-33-30(28)18-43-45(33)10-9-44-8-7-27(47)19-44)22-51-35-13-34(50-21-24-11-23(14-40)15-41-16-24)26(12-31(35)39)17-42-32(20-46)37(48)49/h1-6,11-13,15-16,18,27,32,42,46-47H,7-10,17,19-22H2,(H,48,49)/t27-,32+/m1/s1
• InChIKey: NKDLTIOJJVKTKF-ZUKKLESISA-N
• XLogP: 5.15
• TPSA: 165.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.09
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[4-[[2-bromo-3-[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 164820694) is (2S)-2-[[4-[[2-bromo-3-[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

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

The canonical SMILES for (2S)-2-[[4-[[2-bromo-3-[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is N#Cc1cncc(COc2cc(OCc3cccc(-c4cccc5c4cnn5CCN4CC[C@@H](O)C4)c3Br)c(Cl)cc2CN[C@@H](CO)C(=O)O)c1.

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

The InChIKey is NKDLTIOJJVKTKF-ZUKKLESISA-N. The full InChI is InChI=1S/C37H36BrClN6O6/c38-36-25(3-1-5-29(36)28-4-2-6-33-30(28)18-43-45(33)10-9-44-8-7-27(47)19-44)22-51-35-13-34(50-21-24-11-23(14-40)15-41-16-24)26(12-31(35)39)17-42-32(20-46)37(48)49/h1-6,11-13,15-16,18,27,32,42,46-47H,7-10,17,19-22H2,(H,48,49)/t27-,32+/m1/s1.

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

(2S)-2-[[4-[[2-bromo-3-[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 776.09 g/mol, XLogP of 5.15, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[2-bromo-3-[1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 164820694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).