2-[[4-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid

C38H45BrClN5O8 — CID 175482243

About 2-[[4-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid

2-[[4-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 175482243) has the molecular formula C38H45BrClN5O8 and a molecular weight of 815.16 g/mol. Its IUPAC name is 2-[[4-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 175482243
• Molecular Formula: C38H45BrClN5O8
• Molecular Weight: 815.16 g/mol
• Exact Mass: 813.21
• IUPAC Name: 2-[[4-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: O=C(O)C(CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc4c3cnn4CCCCN3CC[C@@H](O)C3)c2Br)cc1OCC(=O)N1CC[C@@H](O)C1
• InChI: InChI=1S/C38H45BrClN5O8/c39-37-24(5-3-7-29(37)28-6-4-8-33-30(28)18-42-45(33)12-2-1-11-43-13-9-26(47)19-43)22-52-35-16-34(53-23-36(49)44-14-10-27(48)20-44)25(15-31(35)40)17-41-32(21-46)38(50)51/h3-8,15-16,18,26-27,32,41,46-48H,1-2,9-14,17,19-23H2,(H,50,51)/t26-,27-,32?/m1/s1
• InChIKey: NRTDKVOTUNEDAH-UCMUSTJXSA-N
• XLogP: 4.05
• TPSA: 169.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.16
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 175482243) is 2-[[4-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

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

The canonical SMILES for 2-[[4-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid is O=C(O)C(CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc4c3cnn4CCCCN3CC[C@@H](O)C3)c2Br)cc1OCC(=O)N1CC[C@@H](O)C1.

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

The InChIKey is NRTDKVOTUNEDAH-UCMUSTJXSA-N. The full InChI is InChI=1S/C38H45BrClN5O8/c39-37-24(5-3-7-29(37)28-6-4-8-33-30(28)18-42-45(33)12-2-1-11-43-13-9-26(47)19-43)22-52-35-16-34(53-23-36(49)44-14-10-27(48)20-44)25(15-31(35)40)17-41-32(21-46)38(50)51/h3-8,15-16,18,26-27,32,41,46-48H,1-2,9-14,17,19-23H2,(H,50,51)/t26-,27-,32?/m1/s1.

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

2-[[4-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 815.16 g/mol, XLogP of 4.05, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 175482243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).