(2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-(methylamino)-3-oxopropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate

C29H41F3N8O6 — CID 87993735

About (2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-(methylamino)-3-oxopropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate

(2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-(methylamino)-3-oxopropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate (PubChem CID 87993735) has the molecular formula C29H41F3N8O6 and a molecular weight of 654.69 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-(methylamino)-3-oxopropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-(methylamino)-3-oxopropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate
• PubChem CID: 87993735
• Molecular Formula: C29H41F3N8O6
• Molecular Weight: 654.69 g/mol
• Exact Mass: 654.31
• IUPAC Name: (2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-(methylamino)-3-oxopropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate
• SMILES: [H]/N=C(\N)c1ccc(CC(C(=O)NC)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)OC(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C29H41F3N8O6/c1-37-23(41)19(14-17-9-11-18(12-10-17)22(33)34)24(42)40-21(15-16-6-3-2-4-7-16)25(43)39-20(8-5-13-38-28(35)36)26(44)46-27(45)29(30,31)32/h9-12,16,19-21H,2-8,13-15H2,1H3,(H3,33,34)(H,37,41)(H,39,43)(H,40,42)(H4,35,36,38)/t19?,20-,21-/m0/s1
• InChIKey: KZBDYPMQBKOXOW-AKQSQHNNSA-N
• XLogP: 0.50
• TPSA: 244.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.69
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 (2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-(methylamino)-3-oxopropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-(methylamino)-3-oxopropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate (CID 87993735) is (2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-(methylamino)-3-oxopropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-(methylamino)-3-oxopropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-(methylamino)-3-oxopropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate is [H]/N=C(\N)c1ccc(CC(C(=O)NC)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)OC(=O)C(F)(F)F)cc1.

What is the InChIKey of (2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-(methylamino)-3-oxopropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate?

The InChIKey is KZBDYPMQBKOXOW-AKQSQHNNSA-N. The full InChI is InChI=1S/C29H41F3N8O6/c1-37-23(41)19(14-17-9-11-18(12-10-17)22(33)34)24(42)40-21(15-16-6-3-2-4-7-16)25(43)39-20(8-5-13-38-28(35)36)26(44)46-27(45)29(30,31)32/h9-12,16,19-21H,2-8,13-15H2,1H3,(H3,33,34)(H,37,41)(H,39,43)(H,40,42)(H4,35,36,38)/t19?,20-,21-/m0/s1.

What are the key properties of (2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-(methylamino)-3-oxopropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate?

(2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-(methylamino)-3-oxopropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate has a molecular weight of 654.69 g/mol, XLogP of 0.50, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-(methylamino)-3-oxopropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 87993735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).