(2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-6-(tetracosanoylamino)hexanoyl]pyrrolidine-2-carboxamide

C52H85N5O4 — CID 122192546

About (2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-6-(tetracosanoylamino)hexanoyl]pyrrolidine-2-carboxamide

(2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-6-(tetracosanoylamino)hexanoyl]pyrrolidine-2-carboxamide (PubChem CID 122192546) has the molecular formula C52H85N5O4 and a molecular weight of 844.28 g/mol. Its IUPAC name is (2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-6-(tetracosanoylamino)hexanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-6-(tetracosanoylamino)hexanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 122192546
• Molecular Formula: C52H85N5O4
• Molecular Weight: 844.28 g/mol
• Exact Mass: 843.66
• IUPAC Name: (2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-6-(tetracosanoylamino)hexanoyl]pyrrolidine-2-carboxamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C52H85N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30-40-48(58)54-41-32-31-38-46(55-50(59)43(2)53-3)52(61)57-42-33-39-47(57)51(60)56-49(44-34-26-24-27-35-44)45-36-28-25-29-37-45/h24-29,34-37,43,46-47,49,53H,4-23,30-33,38-42H2,1-3H3,(H,54,58)(H,55,59)(H,56,60)/t43-,46-,47-/m0/s1
• InChIKey: MHMFZIQXEHEQNE-WBWNTHAMSA-N
• XLogP: 10.86
• TPSA: 119.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 35
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.28
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-6-(tetracosanoylamino)hexanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-6-(tetracosanoylamino)hexanoyl]pyrrolidine-2-carboxamide (CID 122192546) is (2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-6-(tetracosanoylamino)hexanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-6-(tetracosanoylamino)hexanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-6-(tetracosanoylamino)hexanoyl]pyrrolidine-2-carboxamide is CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1.

What is the InChIKey of (2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-6-(tetracosanoylamino)hexanoyl]pyrrolidine-2-carboxamide?

The InChIKey is MHMFZIQXEHEQNE-WBWNTHAMSA-N. The full InChI is InChI=1S/C52H85N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30-40-48(58)54-41-32-31-38-46(55-50(59)43(2)53-3)52(61)57-42-33-39-47(57)51(60)56-49(44-34-26-24-27-35-44)45-36-28-25-29-37-45/h24-29,34-37,43,46-47,49,53H,4-23,30-33,38-42H2,1-3H3,(H,54,58)(H,55,59)(H,56,60)/t43-,46-,47-/m0/s1.

What are the key properties of (2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-6-(tetracosanoylamino)hexanoyl]pyrrolidine-2-carboxamide?

(2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-6-(tetracosanoylamino)hexanoyl]pyrrolidine-2-carboxamide has a molecular weight of 844.28 g/mol, XLogP of 10.86, 35 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-6-(tetracosanoylamino)hexanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122192546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).