(2S)-6-amino-2-[[(2S)-2-[[2-(4-aminobutanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid

C18H36N8O5 — CID 175915995

About (2S)-6-amino-2-[[(2S)-2-[[2-(4-aminobutanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[2-(4-aminobutanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid (PubChem CID 175915995) has the molecular formula C18H36N8O5 and a molecular weight of 444.54 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[2-(4-aminobutanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[2-(4-aminobutanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
• PubChem CID: 175915995
• Molecular Formula: C18H36N8O5
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.28
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[2-(4-aminobutanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CCCN)C(=O)O
• InChI: InChI=1S/C18H36N8O5/c19-8-2-1-5-13(17(30)31)26-16(29)12(6-4-10-23-18(21)22)25-15(28)11-24-14(27)7-3-9-20/h12-13H,1-11,19-20H2,(H,24,27)(H,25,28)(H,26,29)(H,30,31)(H4,21,22,23)/t12-,13-/m0/s1
• InChIKey: IPISGBJIASMIGC-STQMWFEESA-N
• XLogP: -2.92
• TPSA: 241.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	-2.92
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)-6-amino-2-[[(2S)-2-[[2-(4-aminobutanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[2-(4-aminobutanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid (CID 175915995) is (2S)-6-amino-2-[[(2S)-2-[[2-(4-aminobutanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[2-(4-aminobutanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[2-(4-aminobutanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[2-(4-aminobutanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid?

The InChIKey is IPISGBJIASMIGC-STQMWFEESA-N. The full InChI is InChI=1S/C18H36N8O5/c19-8-2-1-5-13(17(30)31)26-16(29)12(6-4-10-23-18(21)22)25-15(28)11-24-14(27)7-3-9-20/h12-13H,1-11,19-20H2,(H,24,27)(H,25,28)(H,26,29)(H,30,31)(H4,21,22,23)/t12-,13-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[2-(4-aminobutanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[2-(4-aminobutanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid has a molecular weight of 444.54 g/mol, XLogP of -2.92, 17 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[2-(4-aminobutanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid is sourced from PubChem (CID 175915995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).