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

C51H67N5O5 — CID 154586656

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

3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[(3S)-3-(tetradecylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide (PubChem CID 154586656) has the molecular formula C51H67N5O5 and a molecular weight of 830.13 g/mol. Its IUPAC name is 3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[(3S)-3-(tetradecylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide.

Molecular Properties

• Compound Name: 3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[(3S)-3-(tetradecylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide
• PubChem CID: 154586656
• Molecular Formula: C51H67N5O5
• Molecular Weight: 830.13 g/mol
• Exact Mass: 829.51
• IUPAC Name: 3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[(3S)-3-(tetradecylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide
• SMILES: CCCCCCCCCCCCCCNC(=O)[C@H]1CCN(C(=O)c2ccc(C(=O)N3CC(C(=O)N[C@H]4C[C@@H]4c4ccccc4)C(C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C1
• InChI: InChI=1S/C51H67N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-19-29-52-47(57)40-28-30-55(33-40)50(60)38-24-26-39(27-25-38)51(61)56-34-43(48(58)53-45-31-41(45)36-20-15-13-16-21-36)44(35-56)49(59)54-46-32-42(46)37-22-17-14-18-23-37/h13-18,20-27,40-46H,2-12,19,28-35H2,1H3,(H,52,57)(H,53,58)(H,54,59)/t40-,41+,42+,43?,44?,45-,46-/m0/s1
• InChIKey: SKQRUDNZKBWFPN-KNACRXDRSA-N
• XLogP: 8.00
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.13
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	3
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 3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[(3S)-3-(tetradecylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide?

The IUPAC name of 3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[(3S)-3-(tetradecylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide (CID 154586656) is 3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[(3S)-3-(tetradecylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide.

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

The canonical SMILES for 3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[(3S)-3-(tetradecylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide is CCCCCCCCCCCCCCNC(=O)[C@H]1CCN(C(=O)c2ccc(C(=O)N3CC(C(=O)N[C@H]4C[C@@H]4c4ccccc4)C(C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C1.

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

The InChIKey is SKQRUDNZKBWFPN-KNACRXDRSA-N. The full InChI is InChI=1S/C51H67N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-19-29-52-47(57)40-28-30-55(33-40)50(60)38-24-26-39(27-25-38)51(61)56-34-43(48(58)53-45-31-41(45)36-20-15-13-16-21-36)44(35-56)49(59)54-46-32-42(46)37-22-17-14-18-23-37/h13-18,20-27,40-46H,2-12,19,28-35H2,1H3,(H,52,57)(H,53,58)(H,54,59)/t40-,41+,42+,43?,44?,45-,46-/m0/s1.

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

3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[(3S)-3-(tetradecylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide has a molecular weight of 830.13 g/mol, XLogP of 8.00, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[(3S)-3-(tetradecylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 154586656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).