(3S,4S)-1-[4-[(3S,4R)-3-methoxy-4-(tetradecylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]-N-[(1S,2R)-2-phenylcyclopropyl]-4-[N'-[(1S,2R)-2-phenylcyclopropyl]carbamimidoyl]pyrrolidine-3-carboxamide

C52H70N6O5 — CID 167356719

About (3S,4S)-1-[4-[(3S,4R)-3-methoxy-4-(tetradecylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]-N-[(1S,2R)-2-phenylcyclopropyl]-4-[N'-[(1S,2R)-2-phenylcyclopropyl]carbamimidoyl]pyrrolidine-3-carboxamide

(3S,4S)-1-[4-[(3S,4R)-3-methoxy-4-(tetradecylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]-N-[(1S,2R)-2-phenylcyclopropyl]-4-[N'-[(1S,2R)-2-phenylcyclopropyl]carbamimidoyl]pyrrolidine-3-carboxamide (PubChem CID 167356719) has the molecular formula C52H70N6O5 and a molecular weight of 859.17 g/mol. Its IUPAC name is (3S,4S)-1-[4-[(3S,4R)-3-methoxy-4-(tetradecylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]-N-[(1S,2R)-2-phenylcyclopropyl]-4-[N'-[(1S,2R)-2-phenylcyclopropyl]carbamimidoyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4S)-1-[4-[(3S,4R)-3-methoxy-4-(tetradecylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]-N-[(1S,2R)-2-phenylcyclopropyl]-4-[N'-[(1S,2R)-2-phenylcyclopropyl]carbamimidoyl]pyrrolidine-3-carboxamide
• PubChem CID: 167356719
• Molecular Formula: C52H70N6O5
• Molecular Weight: 859.17 g/mol
• Exact Mass: 858.54
• IUPAC Name: (3S,4S)-1-[4-[(3S,4R)-3-methoxy-4-(tetradecylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]-N-[(1S,2R)-2-phenylcyclopropyl]-4-[N'-[(1S,2R)-2-phenylcyclopropyl]carbamimidoyl]pyrrolidine-3-carboxamide
• SMILES: CCCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](/C(N)=N/[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1OC
• InChI: InChI=1S/C52H70N6O5/c1-3-4-5-6-7-8-9-10-11-12-13-20-29-54-49(59)44-34-58(35-47(44)63-2)52(62)39-27-25-38(26-28-39)51(61)57-32-42(48(53)55-45-30-40(45)36-21-16-14-17-22-36)43(33-57)50(60)56-46-31-41(46)37-23-18-15-19-24-37/h14-19,21-28,40-47H,3-13,20,29-35H2,1-2H3,(H2,53,55)(H,54,59)(H,56,60)/t40-,41-,42-,43-,44-,45+,46+,47-/m1/s1
• InChIKey: PIALGKVPSJXADM-AUNKDNQESA-N
• XLogP: 7.86
• TPSA: 146.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.17
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 (3S,4S)-1-[4-[(3S,4R)-3-methoxy-4-(tetradecylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]-N-[(1S,2R)-2-phenylcyclopropyl]-4-[N'-[(1S,2R)-2-phenylcyclopropyl]carbamimidoyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S,4S)-1-[4-[(3S,4R)-3-methoxy-4-(tetradecylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]-N-[(1S,2R)-2-phenylcyclopropyl]-4-[N'-[(1S,2R)-2-phenylcyclopropyl]carbamimidoyl]pyrrolidine-3-carboxamide (CID 167356719) is (3S,4S)-1-[4-[(3S,4R)-3-methoxy-4-(tetradecylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]-N-[(1S,2R)-2-phenylcyclopropyl]-4-[N'-[(1S,2R)-2-phenylcyclopropyl]carbamimidoyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S,4S)-1-[4-[(3S,4R)-3-methoxy-4-(tetradecylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]-N-[(1S,2R)-2-phenylcyclopropyl]-4-[N'-[(1S,2R)-2-phenylcyclopropyl]carbamimidoyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3S,4S)-1-[4-[(3S,4R)-3-methoxy-4-(tetradecylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]-N-[(1S,2R)-2-phenylcyclopropyl]-4-[N'-[(1S,2R)-2-phenylcyclopropyl]carbamimidoyl]pyrrolidine-3-carboxamide is CCCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](/C(N)=N/[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1OC.

What is the InChIKey of (3S,4S)-1-[4-[(3S,4R)-3-methoxy-4-(tetradecylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]-N-[(1S,2R)-2-phenylcyclopropyl]-4-[N'-[(1S,2R)-2-phenylcyclopropyl]carbamimidoyl]pyrrolidine-3-carboxamide?

The InChIKey is PIALGKVPSJXADM-AUNKDNQESA-N. The full InChI is InChI=1S/C52H70N6O5/c1-3-4-5-6-7-8-9-10-11-12-13-20-29-54-49(59)44-34-58(35-47(44)63-2)52(62)39-27-25-38(26-28-39)51(61)57-32-42(48(53)55-45-30-40(45)36-21-16-14-17-22-36)43(33-57)50(60)56-46-31-41(46)37-23-18-15-19-24-37/h14-19,21-28,40-47H,3-13,20,29-35H2,1-2H3,(H2,53,55)(H,54,59)(H,56,60)/t40-,41-,42-,43-,44-,45+,46+,47-/m1/s1.

What are the key properties of (3S,4S)-1-[4-[(3S,4R)-3-methoxy-4-(tetradecylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]-N-[(1S,2R)-2-phenylcyclopropyl]-4-[N'-[(1S,2R)-2-phenylcyclopropyl]carbamimidoyl]pyrrolidine-3-carboxamide?

(3S,4S)-1-[4-[(3S,4R)-3-methoxy-4-(tetradecylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]-N-[(1S,2R)-2-phenylcyclopropyl]-4-[N'-[(1S,2R)-2-phenylcyclopropyl]carbamimidoyl]pyrrolidine-3-carboxamide has a molecular weight of 859.17 g/mol, XLogP of 7.86, 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,4R)-3-methoxy-4-(tetradecylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]-N-[(1S,2R)-2-phenylcyclopropyl]-4-[N'-[(1S,2R)-2-phenylcyclopropyl]carbamimidoyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 167356719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).