(2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid

C34H41F3N8O5 — CID 159221240

About (2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 159221240) has the molecular formula C34H41F3N8O5 and a molecular weight of 698.75 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 159221240
• Molecular Formula: C34H41F3N8O5
• Molecular Weight: 698.75 g/mol
• Exact Mass: 698.32
• IUPAC Name: (2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)c2ccccc2)cc1
• InChI: InChI=1S/C32H40N8O3.C2HF3O2/c1-40(31(43)25(23-11-6-3-7-12-23)19-22-14-16-24(17-15-22)28(33)34)27(20-21-9-4-2-5-10-21)30(42)39-26(29(35)41)13-8-18-38-32(36)37;3-2(4,5)1(6)7/h2-7,9-12,14-17,25-27H,8,13,18-20H2,1H3,(H3,33,34)(H2,35,41)(H,39,42)(H4,36,37,38);(H,6,7)/t25?,26-,27-;/m0./s1
• InChIKey: XOSQTKMGTXCKIY-YFGYHPHZSA-N
• XLogP: 2.02
• TPSA: 244.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.75
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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 (2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid (CID 159221240) is (2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)c2ccccc2)cc1.

What is the InChIKey of (2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid?

The InChIKey is XOSQTKMGTXCKIY-YFGYHPHZSA-N. The full InChI is InChI=1S/C32H40N8O3.C2HF3O2/c1-40(31(43)25(23-11-6-3-7-12-23)19-22-14-16-24(17-15-22)28(33)34)27(20-21-9-4-2-5-10-21)30(42)39-26(29(35)41)13-8-18-38-32(36)37;3-2(4,5)1(6)7/h2-7,9-12,14-17,25-27H,8,13,18-20H2,1H3,(H3,33,34)(H2,35,41)(H,39,42)(H4,36,37,38);(H,6,7)/t25?,26-,27-;/m0./s1.

What are the key properties of (2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid?

(2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 698.75 g/mol, XLogP of 2.02, 15 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159221240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).