(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]hexanoic acid

C16H32N8O5 — CID 145454021

About (2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]hexanoic acid (PubChem CID 145454021) has the molecular formula C16H32N8O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]hexanoic acid
• PubChem CID: 145454021
• Molecular Formula: C16H32N8O5
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.25
• IUPAC Name: (2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]hexanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(N)=O)C(=O)O
• InChI: InChI=1S/C16H32N8O5/c17-6-2-1-4-11(15(28)29)24-14(27)10(5-3-7-22-16(20)21)23-13(26)9(18)8-12(19)25/h9-11H,1-8,17-18H2,(H2,19,25)(H,23,26)(H,24,27)(H,28,29)(H4,20,21,22)/t9-,10-,11-/m0/s1
• InChIKey: DQTIWTULBGLJBL-DCAQKATOSA-N
• XLogP: -3.57
• TPSA: 255.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	-3.57
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)-5-(diaminomethylideneamino)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]hexanoic acid (CID 145454021) is (2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]hexanoic acid.

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

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

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

The InChIKey is DQTIWTULBGLJBL-DCAQKATOSA-N. The full InChI is InChI=1S/C16H32N8O5/c17-6-2-1-4-11(15(28)29)24-14(27)10(5-3-7-22-16(20)21)23-13(26)9(18)8-12(19)25/h9-11H,1-8,17-18H2,(H2,19,25)(H,23,26)(H,24,27)(H,28,29)(H4,20,21,22)/t9-,10-,11-/m0/s1.

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

(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]hexanoic acid has a molecular weight of 416.48 g/mol, XLogP of -3.57, 15 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)-5-(diaminomethylideneamino)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]hexanoic acid is sourced from PubChem (CID 145454021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).