(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]piperazine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C28H56N14O6 — CID 155556517

About (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]piperazine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]piperazine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 155556517) has the molecular formula C28H56N14O6 and a molecular weight of 684.85 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]piperazine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]piperazine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 155556517
• Molecular Formula: C28H56N14O6
• Molecular Weight: 684.85 g/mol
• Exact Mass: 684.45
• IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]piperazine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NCC[C@H](NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCN=C(N)N)C(=O)N1CCNC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C28H56N14O6/c29-10-9-19(40-23(44)18(31)7-1-3-11-37-22(43)17(30)6-2-4-12-38-27(32)33)25(46)42-15-14-36-16-21(42)24(45)41-20(26(47)48)8-5-13-39-28(34)35/h17-21,36H,1-16,29-31H2,(H,37,43)(H,40,44)(H,41,45)(H,47,48)(H4,32,33,38)(H4,34,35,39)/t17-,18-,19-,20-,21-/m0/s1
• InChIKey: GRIDKNNWOBHJBB-SXYSDOLCSA-N
• XLogP: -5.37
• TPSA: 363.80 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.85
LogP ≤ 5	-5.37
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	11

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)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]piperazine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]piperazine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 155556517) is (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]piperazine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]piperazine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]piperazine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NCC[C@H](NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCN=C(N)N)C(=O)N1CCNC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]piperazine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is GRIDKNNWOBHJBB-SXYSDOLCSA-N. The full InChI is InChI=1S/C28H56N14O6/c29-10-9-19(40-23(44)18(31)7-1-3-11-37-22(43)17(30)6-2-4-12-38-27(32)33)25(46)42-15-14-36-16-21(42)24(45)41-20(26(47)48)8-5-13-39-28(34)35/h17-21,36H,1-16,29-31H2,(H,37,43)(H,40,44)(H,41,45)(H,47,48)(H4,32,33,38)(H4,34,35,39)/t17-,18-,19-,20-,21-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]piperazine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]piperazine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 684.85 g/mol, XLogP of -5.37, 23 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanoyl]amino]butanoyl]piperazine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 155556517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).