[2-[2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl]sulfanylcarbonyl-4-[2,4-bis(trifluoromethyl)phenyl]phenyl] 2-acetamido-3-sulfanylpropanoate

C29H31F6N7O6S2 — CID 152775575

About [2-[2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl]sulfanylcarbonyl-4-[2,4-bis(trifluoromethyl)phenyl]phenyl] 2-acetamido-3-sulfanylpropanoate

[2-[2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl]sulfanylcarbonyl-4-[2,4-bis(trifluoromethyl)phenyl]phenyl] 2-acetamido-3-sulfanylpropanoate (PubChem CID 152775575) has the molecular formula C29H31F6N7O6S2 and a molecular weight of 751.73 g/mol. Its IUPAC name is [2-[2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl]sulfanylcarbonyl-4-[2,4-bis(trifluoromethyl)phenyl]phenyl] 2-acetamido-3-sulfanylpropanoate.

Molecular Properties

• Compound Name: [2-[2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl]sulfanylcarbonyl-4-[2,4-bis(trifluoromethyl)phenyl]phenyl] 2-acetamido-3-sulfanylpropanoate
• PubChem CID: 152775575
• Molecular Formula: C29H31F6N7O6S2
• Molecular Weight: 751.73 g/mol
• Exact Mass: 751.17
• IUPAC Name: [2-[2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl]sulfanylcarbonyl-4-[2,4-bis(trifluoromethyl)phenyl]phenyl] 2-acetamido-3-sulfanylpropanoate
• SMILES: [H]/N=C(/N=C(N)NC(=O)C(CSC(=O)c1cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)ccc1OC(=O)C(CS)NC(C)=O)NC(C)=O)N(C)C
• InChI: InChI=1S/C29H31F6N7O6S2/c1-13(43)38-20(11-49)24(46)48-22-8-5-15(17-7-6-16(28(30,31)32)10-19(17)29(33,34)35)9-18(22)25(47)50-12-21(39-14(2)44)23(45)40-26(36)41-27(37)42(3)4/h5-10,20-21,49H,11-12H2,1-4H3,(H,38,43)(H,39,44)(H4,36,37,40,41,45)
• InChIKey: VAMJJALTIBCQFN-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 196.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.73
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl]sulfanylcarbonyl-4-[2,4-bis(trifluoromethyl)phenyl]phenyl] 2-acetamido-3-sulfanylpropanoate?

The IUPAC name of [2-[2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl]sulfanylcarbonyl-4-[2,4-bis(trifluoromethyl)phenyl]phenyl] 2-acetamido-3-sulfanylpropanoate (CID 152775575) is [2-[2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl]sulfanylcarbonyl-4-[2,4-bis(trifluoromethyl)phenyl]phenyl] 2-acetamido-3-sulfanylpropanoate.

What is the SMILES notation for [2-[2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl]sulfanylcarbonyl-4-[2,4-bis(trifluoromethyl)phenyl]phenyl] 2-acetamido-3-sulfanylpropanoate?

The canonical SMILES for [2-[2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl]sulfanylcarbonyl-4-[2,4-bis(trifluoromethyl)phenyl]phenyl] 2-acetamido-3-sulfanylpropanoate is [H]/N=C(/N=C(N)NC(=O)C(CSC(=O)c1cc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)ccc1OC(=O)C(CS)NC(C)=O)NC(C)=O)N(C)C.

What is the InChIKey of [2-[2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl]sulfanylcarbonyl-4-[2,4-bis(trifluoromethyl)phenyl]phenyl] 2-acetamido-3-sulfanylpropanoate?

The InChIKey is VAMJJALTIBCQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F6N7O6S2/c1-13(43)38-20(11-49)24(46)48-22-8-5-15(17-7-6-16(28(30,31)32)10-19(17)29(33,34)35)9-18(22)25(47)50-12-21(39-14(2)44)23(45)40-26(36)41-27(37)42(3)4/h5-10,20-21,49H,11-12H2,1-4H3,(H,38,43)(H,39,44)(H4,36,37,40,41,45).

What are the key properties of [2-[2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl]sulfanylcarbonyl-4-[2,4-bis(trifluoromethyl)phenyl]phenyl] 2-acetamido-3-sulfanylpropanoate?

[2-[2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl]sulfanylcarbonyl-4-[2,4-bis(trifluoromethyl)phenyl]phenyl] 2-acetamido-3-sulfanylpropanoate has a molecular weight of 751.73 g/mol, XLogP of 3.04, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl]sulfanylcarbonyl-4-[2,4-bis(trifluoromethyl)phenyl]phenyl] 2-acetamido-3-sulfanylpropanoate is sourced from PubChem (CID 152775575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).