(2S)-6-amino-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide

C38H79N7O2 — CID 142476227

About (2S)-6-amino-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide

(2S)-6-amino-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide (PubChem CID 142476227) has the molecular formula C38H79N7O2 and a molecular weight of 666.10 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide
• PubChem CID: 142476227
• Molecular Formula: C38H79N7O2
• Molecular Weight: 666.10 g/mol
• Exact Mass: 665.63
• IUPAC Name: (2S)-6-amino-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide
• SMILES: CCCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)[C@H](CCCCN)NC(=O)[C@H](N)CCCN=C(N)N
• InChI: InChI=1S/C38H79N7O2/c1-3-5-7-9-11-13-15-16-18-20-22-26-33-45(32-25-21-19-17-14-12-10-8-6-4-2)37(47)35(29-23-24-30-39)44-36(46)34(40)28-27-31-43-38(41)42/h34-35H,3-33,39-40H2,1-2H3,(H,44,46)(H4,41,42,43)/t34-,35+/m1/s1
• InChIKey: BIERAVXOQLIEHE-GPOMZPHUSA-N
• XLogP: 7.43
• TPSA: 165.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 35
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.10
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide?

The IUPAC name of (2S)-6-amino-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide (CID 142476227) is (2S)-6-amino-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide?

The canonical SMILES for (2S)-6-amino-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide is CCCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)[C@H](CCCCN)NC(=O)[C@H](N)CCCN=C(N)N.

What is the InChIKey of (2S)-6-amino-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide?

The InChIKey is BIERAVXOQLIEHE-GPOMZPHUSA-N. The full InChI is InChI=1S/C38H79N7O2/c1-3-5-7-9-11-13-15-16-18-20-22-26-33-45(32-25-21-19-17-14-12-10-8-6-4-2)37(47)35(29-23-24-30-39)44-36(46)34(40)28-27-31-43-38(41)42/h34-35H,3-33,39-40H2,1-2H3,(H,44,46)(H4,41,42,43)/t34-,35+/m1/s1.

What are the key properties of (2S)-6-amino-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide?

(2S)-6-amino-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide has a molecular weight of 666.10 g/mol, XLogP of 7.43, 35 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide is sourced from PubChem (CID 142476227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).