(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C17H35N7O4 — CID 11963124

About (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 11963124) has the molecular formula C17H35N7O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 11963124
• Molecular Formula: C17H35N7O4
• Molecular Weight: 401.51 g/mol
• Exact Mass: 401.28
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C17H35N7O4/c1-10(2)13(24-14(25)11(19)6-3-4-8-18)15(26)23-12(16(27)28)7-5-9-22-17(20)21/h10-13H,3-9,18-19H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)(H4,20,21,22)/t11-,12-,13-/m0/s1
• InChIKey: OHXUUQDOBQKSNB-AVGNSLFASA-N
• XLogP: -1.79
• TPSA: 211.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.51
LogP ≤ 5	-1.79
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-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 11963124) is (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is OHXUUQDOBQKSNB-AVGNSLFASA-N. The full InChI is InChI=1S/C17H35N7O4/c1-10(2)13(24-14(25)11(19)6-3-4-8-18)15(26)23-12(16(27)28)7-5-9-22-17(20)21/h10-13H,3-9,18-19H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)(H4,20,21,22)/t11-,12-,13-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 401.51 g/mol, XLogP of -1.79, 14 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)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 11963124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).