(3S,4S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[(3R)-3-(tridecylcarbamoylamino)piperidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide

C51H68N6O5 — CID 167526131

About (3S,4S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[(3R)-3-(tridecylcarbamoylamino)piperidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide

(3S,4S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[(3R)-3-(tridecylcarbamoylamino)piperidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide (PubChem CID 167526131) has the molecular formula C51H68N6O5 and a molecular weight of 845.14 g/mol. Its IUPAC name is (3S,4S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[(3R)-3-(tridecylcarbamoylamino)piperidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide.

Molecular Properties

• Compound Name: (3S,4S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[(3R)-3-(tridecylcarbamoylamino)piperidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide
• PubChem CID: 167526131
• Molecular Formula: C51H68N6O5
• Molecular Weight: 845.14 g/mol
• Exact Mass: 844.53
• IUPAC Name: (3S,4S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[(3R)-3-(tridecylcarbamoylamino)piperidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide
• SMILES: CCCCCCCCCCCCCNC(=O)N[C@@H]1CCCN(C(=O)c2ccc(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)C1
• InChI: InChI=1S/C51H68N6O5/c1-2-3-4-5-6-7-8-9-10-11-18-29-52-51(62)53-40-24-19-30-56(33-40)49(60)38-25-27-39(28-26-38)50(61)57-34-43(47(58)54-45-31-41(45)36-20-14-12-15-21-36)44(35-57)48(59)55-46-32-42(46)37-22-16-13-17-23-37/h12-17,20-23,25-28,40-46H,2-11,18-19,24,29-35H2,1H3,(H,54,58)(H,55,59)(H2,52,53,62)/t40-,41-,42-,43-,44-,45+,46+/m1/s1
• InChIKey: ZFIRVDQOSKLGNL-GZPGGFHASA-N
• XLogP: 7.93
• TPSA: 139.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.14
LogP ≤ 5	7.93
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 (3S,4S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[(3R)-3-(tridecylcarbamoylamino)piperidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide?

The IUPAC name of (3S,4S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[(3R)-3-(tridecylcarbamoylamino)piperidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide (CID 167526131) is (3S,4S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[(3R)-3-(tridecylcarbamoylamino)piperidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide.

What is the SMILES notation for (3S,4S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[(3R)-3-(tridecylcarbamoylamino)piperidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide?

The canonical SMILES for (3S,4S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[(3R)-3-(tridecylcarbamoylamino)piperidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide is CCCCCCCCCCCCCNC(=O)N[C@@H]1CCCN(C(=O)c2ccc(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)C1.

What is the InChIKey of (3S,4S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[(3R)-3-(tridecylcarbamoylamino)piperidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide?

The InChIKey is ZFIRVDQOSKLGNL-GZPGGFHASA-N. The full InChI is InChI=1S/C51H68N6O5/c1-2-3-4-5-6-7-8-9-10-11-18-29-52-51(62)53-40-24-19-30-56(33-40)49(60)38-25-27-39(28-26-38)50(61)57-34-43(47(58)54-45-31-41(45)36-20-14-12-15-21-36)44(35-57)48(59)55-46-32-42(46)37-22-16-13-17-23-37/h12-17,20-23,25-28,40-46H,2-11,18-19,24,29-35H2,1H3,(H,54,58)(H,55,59)(H2,52,53,62)/t40-,41-,42-,43-,44-,45+,46+/m1/s1.

What are the key properties of (3S,4S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[(3R)-3-(tridecylcarbamoylamino)piperidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide?

(3S,4S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[(3R)-3-(tridecylcarbamoylamino)piperidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide has a molecular weight of 845.14 g/mol, XLogP of 7.93, 21 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[(3R)-3-(tridecylcarbamoylamino)piperidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 167526131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).