(2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[2-chloro-3-[3-[3-(morpholin-4-ylsulfonylamino)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

C37H39Cl2N5O10S — CID 177376350

About (2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[2-chloro-3-[3-[3-(morpholin-4-ylsulfonylamino)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

(2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[2-chloro-3-[3-[3-(morpholin-4-ylsulfonylamino)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 177376350) has the molecular formula C37H39Cl2N5O10S and a molecular weight of 816.72 g/mol. Its IUPAC name is (2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[2-chloro-3-[3-[3-(morpholin-4-ylsulfonylamino)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[2-chloro-3-[3-[3-(morpholin-4-ylsulfonylamino)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 177376350
• Molecular Formula: C37H39Cl2N5O10S
• Molecular Weight: 816.72 g/mol
• Exact Mass: 815.18
• IUPAC Name: (2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[2-chloro-3-[3-[3-(morpholin-4-ylsulfonylamino)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCNS(=O)(=O)N4CCOCC4)c3)c2Cl)cc1OCc1ccc2nonc2c1
• InChI: InChI=1S/C37H39Cl2N5O10S/c38-30-18-27(20-40-33(21-45)37(46)47)34(52-22-24-8-9-31-32(16-24)43-54-42-31)19-35(30)53-23-26-5-2-7-29(36(26)39)25-4-1-6-28(17-25)51-13-3-10-41-55(48,49)44-11-14-50-15-12-44/h1-2,4-9,16-19,33,40-41,45H,3,10-15,20-23H2,(H,46,47)/t33-/m1/s1
• InChIKey: FUXWQGMZCUHGPA-MGBGTMOVSA-N
• XLogP: 4.83
• TPSA: 194.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.72
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[2-chloro-3-[3-[3-(morpholin-4-ylsulfonylamino)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of (2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[2-chloro-3-[3-[3-(morpholin-4-ylsulfonylamino)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 177376350) is (2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[2-chloro-3-[3-[3-(morpholin-4-ylsulfonylamino)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[2-chloro-3-[3-[3-(morpholin-4-ylsulfonylamino)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The canonical SMILES for (2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[2-chloro-3-[3-[3-(morpholin-4-ylsulfonylamino)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCNS(=O)(=O)N4CCOCC4)c3)c2Cl)cc1OCc1ccc2nonc2c1.

What is the InChIKey of (2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[2-chloro-3-[3-[3-(morpholin-4-ylsulfonylamino)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is FUXWQGMZCUHGPA-MGBGTMOVSA-N. The full InChI is InChI=1S/C37H39Cl2N5O10S/c38-30-18-27(20-40-33(21-45)37(46)47)34(52-22-24-8-9-31-32(16-24)43-54-42-31)19-35(30)53-23-26-5-2-7-29(36(26)39)25-4-1-6-28(17-25)51-13-3-10-41-55(48,49)44-11-14-50-15-12-44/h1-2,4-9,16-19,33,40-41,45H,3,10-15,20-23H2,(H,46,47)/t33-/m1/s1.

What are the key properties of (2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[2-chloro-3-[3-[3-(morpholin-4-ylsulfonylamino)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

(2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[2-chloro-3-[3-[3-(morpholin-4-ylsulfonylamino)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 816.72 g/mol, XLogP of 4.83, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[2-chloro-3-[3-[3-(morpholin-4-ylsulfonylamino)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 177376350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).