(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-N,N'-dihexadecylbutanediamide

C50H97N7O5 — CID 71478549

About (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-N,N'-dihexadecylbutanediamide

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-N,N'-dihexadecylbutanediamide (PubChem CID 71478549) has the molecular formula C50H97N7O5 and a molecular weight of 876.37 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-N,N'-dihexadecylbutanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-N,N'-dihexadecylbutanediamide
• PubChem CID: 71478549
• Molecular Formula: C50H97N7O5
• Molecular Weight: 876.37 g/mol
• Exact Mass: 875.76
• IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-N,N'-dihexadecylbutanediamide
• SMILES: CCCCCCCCCCCCCCCCNC(=O)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)C(=O)NCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H97N7O5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-32-38-53-46(58)41-45(48(60)54-39-33-29-27-25-23-21-19-17-15-13-11-9-7-5-2)57-50(62)44(35-30-31-37-51)56-47(59)42(3)55-49(61)43-36-34-40-52-43/h42-45,52H,4-41,51H2,1-3H3,(H,53,58)(H,54,60)(H,55,61)(H,56,59)(H,57,62)/t42-,43-,44-,45-/m0/s1
• InChIKey: AFPJZMGSQPAXDO-HRBFTXTFSA-N
• XLogP: 8.93
• TPSA: 183.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 43
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.37
LogP ≤ 5	8.93
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)-6-amino-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-N,N'-dihexadecylbutanediamide?

The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-N,N'-dihexadecylbutanediamide (CID 71478549) is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-N,N'-dihexadecylbutanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-N,N'-dihexadecylbutanediamide?

The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-N,N'-dihexadecylbutanediamide is CCCCCCCCCCCCCCCCNC(=O)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)C(=O)NCCCCCCCCCCCCCCCC.

What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-N,N'-dihexadecylbutanediamide?

The InChIKey is AFPJZMGSQPAXDO-HRBFTXTFSA-N. The full InChI is InChI=1S/C50H97N7O5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-32-38-53-46(58)41-45(48(60)54-39-33-29-27-25-23-21-19-17-15-13-11-9-7-5-2)57-50(62)44(35-30-31-37-51)56-47(59)42(3)55-49(61)43-36-34-40-52-43/h42-45,52H,4-41,51H2,1-3H3,(H,53,58)(H,54,60)(H,55,61)(H,56,59)(H,57,62)/t42-,43-,44-,45-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-N,N'-dihexadecylbutanediamide?

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-N,N'-dihexadecylbutanediamide has a molecular weight of 876.37 g/mol, XLogP of 8.93, 43 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-N,N'-dihexadecylbutanediamide is sourced from PubChem (CID 71478549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).