benzyl 2-amino-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate;hydrochloride

C33H27Cl2F3N4O4S2 — CID 175407798

About benzyl 2-amino-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate;hydrochloride

benzyl 2-amino-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate;hydrochloride (PubChem CID 175407798) has the molecular formula C33H27Cl2F3N4O4S2 and a molecular weight of 735.64 g/mol. Its IUPAC name is benzyl 2-amino-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate;hydrochloride.

Molecular Properties

• Compound Name: benzyl 2-amino-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate;hydrochloride
• PubChem CID: 175407798
• Molecular Formula: C33H27Cl2F3N4O4S2
• Molecular Weight: 735.64 g/mol
• Exact Mass: 734.08
• IUPAC Name: benzyl 2-amino-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate;hydrochloride
• SMILES: Cl.NC(C(=O)OCc1ccccc1)C(=O)n1cc(NC(=O)Nc2ccc(SCc3ccc(SC(F)(F)F)cc3)cc2)c2cc(Cl)ccc21
• InChI: InChI=1S/C33H26ClF3N4O4S2.ClH/c34-22-8-15-28-26(16-22)27(17-41(28)30(42)29(38)31(43)45-18-20-4-2-1-3-5-20)40-32(44)39-23-9-13-24(14-10-23)46-19-21-6-11-25(12-7-21)47-33(35,36)37;/h1-17,29H,18-19,38H2,(H2,39,40,44);1H
• InChIKey: LDKCPBRBXZAQCM-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 115.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.64
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate;hydrochloride?

The IUPAC name of benzyl 2-amino-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate;hydrochloride (CID 175407798) is benzyl 2-amino-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate;hydrochloride.

What is the SMILES notation for benzyl 2-amino-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate;hydrochloride?

The canonical SMILES for benzyl 2-amino-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate;hydrochloride is Cl.NC(C(=O)OCc1ccccc1)C(=O)n1cc(NC(=O)Nc2ccc(SCc3ccc(SC(F)(F)F)cc3)cc2)c2cc(Cl)ccc21.

What is the InChIKey of benzyl 2-amino-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate;hydrochloride?

The InChIKey is LDKCPBRBXZAQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClF3N4O4S2.ClH/c34-22-8-15-28-26(16-22)27(17-41(28)30(42)29(38)31(43)45-18-20-4-2-1-3-5-20)40-32(44)39-23-9-13-24(14-10-23)46-19-21-6-11-25(12-7-21)47-33(35,36)37;/h1-17,29H,18-19,38H2,(H2,39,40,44);1H.

What are the key properties of benzyl 2-amino-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate;hydrochloride?

benzyl 2-amino-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate;hydrochloride has a molecular weight of 735.64 g/mol, XLogP of 8.98, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-amino-3-[5-chloro-3-[[4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenyl]carbamoylamino]indol-1-yl]-3-oxopropanoate;hydrochloride is sourced from PubChem (CID 175407798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).