(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid

C17H33N7O6 — CID 145456578

About (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid (PubChem CID 145456578) has the molecular formula C17H33N7O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
• PubChem CID: 145456578
• Molecular Formula: C17H33N7O6
• Molecular Weight: 431.49 g/mol
• Exact Mass: 431.25
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
• SMILES: NCCCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C17H33N7O6/c18-8-2-1-4-10(19)14(27)23-11(5-3-9-22-17(20)21)15(28)24-12(16(29)30)6-7-13(25)26/h10-12H,1-9,18-19H2,(H,23,27)(H,24,28)(H,25,26)(H,29,30)(H4,20,21,22)/t10-,11-,12-/m0/s1
• InChIKey: JGAMUXDWYSXYLM-SRVKXCTJSA-N
• XLogP: -2.58
• TPSA: 249.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.49
LogP ≤ 5	-2.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid (CID 145456578) is (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid.

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

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid is NCCCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O.

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

The InChIKey is JGAMUXDWYSXYLM-SRVKXCTJSA-N. The full InChI is InChI=1S/C17H33N7O6/c18-8-2-1-4-10(19)14(27)23-11(5-3-9-22-17(20)21)15(28)24-12(16(29)30)6-7-13(25)26/h10-12H,1-9,18-19H2,(H,23,27)(H,24,28)(H,25,26)(H,29,30)(H4,20,21,22)/t10-,11-,12-/m0/s1.

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

(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid has a molecular weight of 431.49 g/mol, XLogP of -2.58, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 145456578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).