3-amino-4-[[1-[[1-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

C38H56F3N11O12 — CID 171324661

About 3-amino-4-[[1-[[1-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

3-amino-4-[[1-[[1-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 171324661) has the molecular formula C38H56F3N11O12 and a molecular weight of 915.92 g/mol. Its IUPAC name is 3-amino-4-[[1-[[1-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[1-[[1-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 171324661
• Molecular Formula: C38H56F3N11O12
• Molecular Weight: 915.92 g/mol
• Exact Mass: 915.41
• IUPAC Name: 3-amino-4-[[1-[[1-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(=O)O)C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C36H55N11O10.C2HF3O2/c1-5-19(4)29(34(55)45-26(35(56)57)14-21-16-40-17-42-21)47-32(53)25(13-20-8-10-22(48)11-9-20)44-33(54)28(18(2)3)46-31(52)24(7-6-12-41-36(38)39)43-30(51)23(37)15-27(49)50;3-2(4,5)1(6)7/h8-11,16-19,23-26,28-29,48H,5-7,12-15,37H2,1-4H3,(H,40,42)(H,43,51)(H,44,54)(H,45,55)(H,46,52)(H,47,53)(H,49,50)(H,56,57)(H4,38,39,41);(H,6,7)
• InChIKey: NHVJMAYWVZIFSD-UHFFFAOYSA-N
• XLogP: -1.40
• TPSA: 396.73 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.92
LogP ≤ 5	-1.40
H-Bond Donors ≤ 5	13
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 3-amino-4-[[1-[[1-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-amino-4-[[1-[[1-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (CID 171324661) is 3-amino-4-[[1-[[1-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-amino-4-[[1-[[1-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-amino-4-[[1-[[1-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(=O)O)C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 3-amino-4-[[1-[[1-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is NHVJMAYWVZIFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55N11O10.C2HF3O2/c1-5-19(4)29(34(55)45-26(35(56)57)14-21-16-40-17-42-21)47-32(53)25(13-20-8-10-22(48)11-9-20)44-33(54)28(18(2)3)46-31(52)24(7-6-12-41-36(38)39)43-30(51)23(37)15-27(49)50;3-2(4,5)1(6)7/h8-11,16-19,23-26,28-29,48H,5-7,12-15,37H2,1-4H3,(H,40,42)(H,43,51)(H,44,54)(H,45,55)(H,46,52)(H,47,53)(H,49,50)(H,56,57)(H4,38,39,41);(H,6,7).

What are the key properties of 3-amino-4-[[1-[[1-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?

3-amino-4-[[1-[[1-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 915.92 g/mol, XLogP of -1.40, 24 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[1-[[1-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171324661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).