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

C38H46BrClN4O8 — CID 165009656

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

(2S)-2-[[4-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-(5-methoxy-2-oxopentoxy)phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 165009656) has the molecular formula C38H46BrClN4O8 and a molecular weight of 802.16 g/mol. Its IUPAC name is (2S)-2-[[4-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-(5-methoxy-2-oxopentoxy)phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-(5-methoxy-2-oxopentoxy)phenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 165009656
• Molecular Formula: C38H46BrClN4O8
• Molecular Weight: 802.16 g/mol
• Exact Mass: 800.22
• IUPAC Name: (2S)-2-[[4-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-(5-methoxy-2-oxopentoxy)phenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: COCCCC(=O)COc1cc(OCc2cccc(-c3cccc4c3cnn4CCCCN3CC[C@@H](O)C3)c2Br)c(Cl)cc1CN[C@@H](CO)C(=O)O
• InChI: InChI=1S/C38H46BrClN4O8/c1-50-16-6-8-28(47)24-52-35-18-36(32(40)17-26(35)19-41-33(22-45)38(48)49)51-23-25-7-4-10-30(37(25)39)29-9-5-11-34-31(29)20-42-44(34)14-3-2-13-43-15-12-27(46)21-43/h4-5,7,9-11,17-18,20,27,33,41,45-46H,2-3,6,8,12-16,19,21-24H2,1H3,(H,48,49)/t27-,33+/m1/s1
• InChIKey: JMSGLFNJHXDAMN-SYBRLPANSA-N
• XLogP: 5.45
• TPSA: 155.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.16
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
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 (2S)-2-[[4-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-(5-methoxy-2-oxopentoxy)phenyl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[4-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-(5-methoxy-2-oxopentoxy)phenyl]methylamino]-3-hydroxypropanoic acid (CID 165009656) is (2S)-2-[[4-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-(5-methoxy-2-oxopentoxy)phenyl]methylamino]-3-hydroxypropanoic acid.

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

The canonical SMILES for (2S)-2-[[4-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-(5-methoxy-2-oxopentoxy)phenyl]methylamino]-3-hydroxypropanoic acid is COCCCC(=O)COc1cc(OCc2cccc(-c3cccc4c3cnn4CCCCN3CC[C@@H](O)C3)c2Br)c(Cl)cc1CN[C@@H](CO)C(=O)O.

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

The InChIKey is JMSGLFNJHXDAMN-SYBRLPANSA-N. The full InChI is InChI=1S/C38H46BrClN4O8/c1-50-16-6-8-28(47)24-52-35-18-36(32(40)17-26(35)19-41-33(22-45)38(48)49)51-23-25-7-4-10-30(37(25)39)29-9-5-11-34-31(29)20-42-44(34)14-3-2-13-43-15-12-27(46)21-43/h4-5,7,9-11,17-18,20,27,33,41,45-46H,2-3,6,8,12-16,19,21-24H2,1H3,(H,48,49)/t27-,33+/m1/s1.

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

(2S)-2-[[4-[[2-bromo-3-[1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-(5-methoxy-2-oxopentoxy)phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 802.16 g/mol, XLogP of 5.45, 21 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-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butyl]indazol-4-yl]phenyl]methoxy]-5-chloro-2-(5-methoxy-2-oxopentoxy)phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 165009656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).