(3S,4S)-1-[4-[[(3S)-4-methyl-3-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide

C52H72N6O4 — CID 167434613

About (3S,4S)-1-[4-[[(3S)-4-methyl-3-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide

(3S,4S)-1-[4-[[(3S)-4-methyl-3-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide (PubChem CID 167434613) has the molecular formula C52H72N6O4 and a molecular weight of 845.19 g/mol. Its IUPAC name is (3S,4S)-1-[4-[[(3S)-4-methyl-3-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide.

Molecular Properties

• Compound Name: (3S,4S)-1-[4-[[(3S)-4-methyl-3-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
• PubChem CID: 167434613
• Molecular Formula: C52H72N6O4
• Molecular Weight: 845.19 g/mol
• Exact Mass: 844.56
• IUPAC Name: (3S,4S)-1-[4-[[(3S)-4-methyl-3-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
• SMILES: CCCCCCCCCCCCCCNC(=O)[C@@H]1CN(Cc2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)CCN1C
• InChI: InChI=1S/C52H72N6O4/c1-3-4-5-6-7-8-9-10-11-12-13-20-29-53-51(61)48-37-57(31-30-56(48)2)34-38-25-27-41(28-26-38)52(62)58-35-44(49(59)54-46-32-42(46)39-21-16-14-17-22-39)45(36-58)50(60)55-47-33-43(47)40-23-18-15-19-24-40/h14-19,21-28,42-48H,3-13,20,29-37H2,1-2H3,(H,53,61)(H,54,59)(H,55,60)/t42-,43-,44-,45-,46+,47+,48+/m1/s1
• InChIKey: DUIBSLKKNXRYAQ-WRQHTISYSA-N
• XLogP: 7.65
• TPSA: 114.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.19
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-[[(3S)-4-methyl-3-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?

The IUPAC name of (3S,4S)-1-[4-[[(3S)-4-methyl-3-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide (CID 167434613) is (3S,4S)-1-[4-[[(3S)-4-methyl-3-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide.

What is the SMILES notation for (3S,4S)-1-[4-[[(3S)-4-methyl-3-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?

The canonical SMILES for (3S,4S)-1-[4-[[(3S)-4-methyl-3-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide is CCCCCCCCCCCCCCNC(=O)[C@@H]1CN(Cc2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)CCN1C.

What is the InChIKey of (3S,4S)-1-[4-[[(3S)-4-methyl-3-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?

The InChIKey is DUIBSLKKNXRYAQ-WRQHTISYSA-N. The full InChI is InChI=1S/C52H72N6O4/c1-3-4-5-6-7-8-9-10-11-12-13-20-29-53-51(61)48-37-57(31-30-56(48)2)34-38-25-27-41(28-26-38)52(62)58-35-44(49(59)54-46-32-42(46)39-21-16-14-17-22-39)45(36-58)50(60)55-47-33-43(47)40-23-18-15-19-24-40/h14-19,21-28,42-48H,3-13,20,29-37H2,1-2H3,(H,53,61)(H,54,59)(H,55,60)/t42-,43-,44-,45-,46+,47+,48+/m1/s1.

What are the key properties of (3S,4S)-1-[4-[[(3S)-4-methyl-3-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?

(3S,4S)-1-[4-[[(3S)-4-methyl-3-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide has a molecular weight of 845.19 g/mol, XLogP of 7.65, 23 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[4-[[(3S)-4-methyl-3-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 167434613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).