(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylselanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C22H43N7O5Se — CID 140820411

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylselanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylselanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 140820411) has the molecular formula C22H43N7O5Se and a molecular weight of 564.59 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylselanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylselanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 140820411
• Molecular Formula: C22H43N7O5Se
• Molecular Weight: 564.59 g/mol
• Exact Mass: 565.25
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylselanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: C[Se]CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C22H43N7O5Se/c1-12(2)11-14(23)18(30)29-17(13(3)4)20(32)27-15(8-10-35-5)19(31)28-16(21(33)34)7-6-9-26-22(24)25/h12-17H,6-11,23H2,1-5H3,(H,27,32)(H,28,31)(H,29,30)(H,33,34)(H4,24,25,26)/t14-,15-,16-,17-/m0/s1
• InChIKey: FTRZJJSQNZDMFN-QAETUUGQSA-N
• XLogP: -0.83
• TPSA: 215.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.59
LogP ≤ 5	-0.83
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': 'heavy_metal', '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-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylselanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylselanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 140820411) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylselanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylselanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylselanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is C[Se]CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylselanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is FTRZJJSQNZDMFN-QAETUUGQSA-N. The full InChI is InChI=1S/C22H43N7O5Se/c1-12(2)11-14(23)18(30)29-17(13(3)4)20(32)27-15(8-10-35-5)19(31)28-16(21(33)34)7-6-9-26-22(24)25/h12-17H,6-11,23H2,1-5H3,(H,27,32)(H,28,31)(H,29,30)(H,33,34)(H4,24,25,26)/t14-,15-,16-,17-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylselanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylselanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 564.59 g/mol, XLogP of -0.83, 17 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylselanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 140820411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).