(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid

C16H29N5O7 — CID 175780247

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid (PubChem CID 175780247) has the molecular formula C16H29N5O7 and a molecular weight of 403.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid
• PubChem CID: 175780247
• Molecular Formula: C16H29N5O7
• Molecular Weight: 403.44 g/mol
• Exact Mass: 403.21
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid
• SMILES: C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C16H29N5O7/c1-8(20-15(26)10(18)5-3-4-6-17)13(24)19-9(2)14(25)21-11(16(27)28)7-12(22)23/h8-11H,3-7,17-18H2,1-2H3,(H,19,24)(H,20,26)(H,21,25)(H,22,23)(H,27,28)/t8-,9-,10-,11-/m0/s1
• InChIKey: NBIMOHNZASNADN-NAKRPEOUSA-N
• XLogP: -2.50
• TPSA: 213.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.44
LogP ≤ 5	-2.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid (CID 175780247) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid is C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid?

The InChIKey is NBIMOHNZASNADN-NAKRPEOUSA-N. The full InChI is InChI=1S/C16H29N5O7/c1-8(20-15(26)10(18)5-3-4-6-17)13(24)19-9(2)14(25)21-11(16(27)28)7-12(22)23/h8-11H,3-7,17-18H2,1-2H3,(H,19,24)(H,20,26)(H,21,25)(H,22,23)(H,27,28)/t8-,9-,10-,11-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid has a molecular weight of 403.44 g/mol, XLogP of -2.50, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid is sourced from PubChem (CID 175780247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).