N-[3-[[2-[[2-(2-aminoethylsulfanyl)-3-(5-carbamimidamidopentanoylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-5-carbamimidamidopentanamide

C41H51F6N15O5S2 — CID 137052189

About N-[3-[[2-[[2-(2-aminoethylsulfanyl)-3-(5-carbamimidamidopentanoylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-5-carbamimidamidopentanamide

N-[3-[[2-[[2-(2-aminoethylsulfanyl)-3-(5-carbamimidamidopentanoylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-5-carbamimidamidopentanamide (PubChem CID 137052189) has the molecular formula C41H51F6N15O5S2 and a molecular weight of 1012.08 g/mol. Its IUPAC name is N-[3-[[2-[[2-(2-aminoethylsulfanyl)-3-(5-carbamimidamidopentanoylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-5-carbamimidamidopentanamide.

Molecular Properties

• Compound Name: N-[3-[[2-[[2-(2-aminoethylsulfanyl)-3-(5-carbamimidamidopentanoylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-5-carbamimidamidopentanamide
• PubChem CID: 137052189
• Molecular Formula: C41H51F6N15O5S2
• Molecular Weight: 1012.08 g/mol
• Exact Mass: 1011.35
• IUPAC Name: N-[3-[[2-[[2-(2-aminoethylsulfanyl)-3-(5-carbamimidamidopentanoylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-5-carbamimidamidopentanamide
• SMILES: [H]/N=C(\N)NCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)Nc2ccc3nc(NC(=O)Nc4cc(C(F)(F)F)cc(NC(=O)CCCCN/C(N)=N/[H])c4SCCN)sc3c2)c1OC1CCNC1
• InChI: InChI=1S/C41H51F6N15O5S2/c42-40(43,44)21-15-26(57-31(63)5-1-3-11-54-35(49)50)33(67-24-9-13-53-20-24)27(16-21)59-37(65)56-23-7-8-25-30(19-23)69-39(61-25)62-38(66)60-29-18-22(41(45,46)47)17-28(34(29)68-14-10-48)58-32(64)6-2-4-12-55-36(51)52/h7-8,15-19,24,53H,1-6,9-14,20,48H2,(H,57,63)(H,58,64)(H4,49,50,54)(H4,51,52,55)(H2,56,59,65)(H2,60,61,62,66)
• InChIKey: JJKVGYAOFXVWHN-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 324.43 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1012.08
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[2-(2-aminoethylsulfanyl)-3-(5-carbamimidamidopentanoylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-5-carbamimidamidopentanamide?

The IUPAC name of N-[3-[[2-[[2-(2-aminoethylsulfanyl)-3-(5-carbamimidamidopentanoylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-5-carbamimidamidopentanamide (CID 137052189) is N-[3-[[2-[[2-(2-aminoethylsulfanyl)-3-(5-carbamimidamidopentanoylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-5-carbamimidamidopentanamide.

What is the SMILES notation for N-[3-[[2-[[2-(2-aminoethylsulfanyl)-3-(5-carbamimidamidopentanoylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-5-carbamimidamidopentanamide?

The canonical SMILES for N-[3-[[2-[[2-(2-aminoethylsulfanyl)-3-(5-carbamimidamidopentanoylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-5-carbamimidamidopentanamide is [H]/N=C(\N)NCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)Nc2ccc3nc(NC(=O)Nc4cc(C(F)(F)F)cc(NC(=O)CCCCN/C(N)=N/[H])c4SCCN)sc3c2)c1OC1CCNC1.

What is the InChIKey of N-[3-[[2-[[2-(2-aminoethylsulfanyl)-3-(5-carbamimidamidopentanoylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-5-carbamimidamidopentanamide?

The InChIKey is JJKVGYAOFXVWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51F6N15O5S2/c42-40(43,44)21-15-26(57-31(63)5-1-3-11-54-35(49)50)33(67-24-9-13-53-20-24)27(16-21)59-37(65)56-23-7-8-25-30(19-23)69-39(61-25)62-38(66)60-29-18-22(41(45,46)47)17-28(34(29)68-14-10-48)58-32(64)6-2-4-12-55-36(51)52/h7-8,15-19,24,53H,1-6,9-14,20,48H2,(H,57,63)(H,58,64)(H4,49,50,54)(H4,51,52,55)(H2,56,59,65)(H2,60,61,62,66).

What are the key properties of N-[3-[[2-[[2-(2-aminoethylsulfanyl)-3-(5-carbamimidamidopentanoylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-5-carbamimidamidopentanamide?

N-[3-[[2-[[2-(2-aminoethylsulfanyl)-3-(5-carbamimidamidopentanoylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-5-carbamimidamidopentanamide has a molecular weight of 1012.08 g/mol, XLogP of 6.60, 21 rotatable bonds, 14 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[[2-(2-aminoethylsulfanyl)-3-(5-carbamimidamidopentanoylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-5-carbamimidamidopentanamide is sourced from PubChem (CID 137052189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).