(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C36H68N12O8 — CID 166731709

About (2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 166731709) has the molecular formula C36H68N12O8 and a molecular weight of 797.02 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 166731709
• Molecular Formula: C36H68N12O8
• Molecular Weight: 797.02 g/mol
• Exact Mass: 796.53
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(C)(C)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C36H68N12O8/c1-20(2)17-26(48-31(53)24(45-23(6)49)11-9-15-41-34(37)38)30(52)43-19-36(7,8)14-13-28(50)46-27(18-21(3)4)32(54)44-22(5)29(51)47-25(33(55)56)12-10-16-42-35(39)40/h20-22,24-27H,9-19H2,1-8H3,(H,43,52)(H,44,54)(H,45,49)(H,46,50)(H,47,51)(H,48,53)(H,55,56)(H4,37,38,41)(H4,39,40,42)/t22-,24-,25-,26-,27-/m0/s1
• InChIKey: DYKHXGKGDSIOHL-KGRAHGMMSA-N
• XLogP: -1.34
• TPSA: 340.70 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.02
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	9

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-[[(2S)-2-[[5-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 166731709) is (2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(C)(C)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is DYKHXGKGDSIOHL-KGRAHGMMSA-N. The full InChI is InChI=1S/C36H68N12O8/c1-20(2)17-26(48-31(53)24(45-23(6)49)11-9-15-41-34(37)38)30(52)43-19-36(7,8)14-13-28(50)46-27(18-21(3)4)32(54)44-22(5)29(51)47-25(33(55)56)12-10-16-42-35(39)40/h20-22,24-27H,9-19H2,1-8H3,(H,43,52)(H,44,54)(H,45,49)(H,46,50)(H,47,51)(H,48,53)(H,55,56)(H4,37,38,41)(H4,39,40,42)/t22-,24-,25-,26-,27-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 797.02 g/mol, XLogP of -1.34, 27 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[5-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 166731709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).