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

C52H69N5O6 — CID 167356867

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

(3S)-1-[4-[(3S,4S)-3-methoxy-4-(pentadecanoylamino)pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide (PubChem CID 167356867) has the molecular formula C52H69N5O6 and a molecular weight of 860.15 g/mol. Its IUPAC name is (3S)-1-[4-[(3S,4S)-3-methoxy-4-(pentadecanoylamino)pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide.

Molecular Properties

• Compound Name: (3S)-1-[4-[(3S,4S)-3-methoxy-4-(pentadecanoylamino)pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
• PubChem CID: 167356867
• Molecular Formula: C52H69N5O6
• Molecular Weight: 860.15 g/mol
• Exact Mass: 859.52
• IUPAC Name: (3S)-1-[4-[(3S,4S)-3-methoxy-4-(pentadecanoylamino)pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
• SMILES: CCCCCCCCCCCCCCC(=O)N[C@H]1CN(C(=O)c2ccc(C(=O)N3CC(C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@@H]1OC
• InChI: InChI=1S/C52H69N5O6/c1-3-4-5-6-7-8-9-10-11-12-13-20-25-48(58)53-46-34-57(35-47(46)63-2)52(62)39-28-26-38(27-29-39)51(61)56-32-42(49(59)54-44-30-40(44)36-21-16-14-17-22-36)43(33-56)50(60)55-45-31-41(45)37-23-18-15-19-24-37/h14-19,21-24,26-29,40-47H,3-13,20,25,30-35H2,1-2H3,(H,53,58)(H,54,59)(H,55,60)/t40-,41-,42-,43?,44+,45+,46+,47+/m1/s1
• InChIKey: GLBZLCSOHYWFBG-CWYWNMRNSA-N
• XLogP: 7.77
• TPSA: 137.15 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	860.15
LogP ≤ 5	7.77
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)-1-[4-[(3S,4S)-3-methoxy-4-(pentadecanoylamino)pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?

The IUPAC name of (3S)-1-[4-[(3S,4S)-3-methoxy-4-(pentadecanoylamino)pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide (CID 167356867) is (3S)-1-[4-[(3S,4S)-3-methoxy-4-(pentadecanoylamino)pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide.

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

The canonical SMILES for (3S)-1-[4-[(3S,4S)-3-methoxy-4-(pentadecanoylamino)pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide is CCCCCCCCCCCCCCC(=O)N[C@H]1CN(C(=O)c2ccc(C(=O)N3CC(C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@@H]1OC.

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

The InChIKey is GLBZLCSOHYWFBG-CWYWNMRNSA-N. The full InChI is InChI=1S/C52H69N5O6/c1-3-4-5-6-7-8-9-10-11-12-13-20-25-48(58)53-46-34-57(35-47(46)63-2)52(62)39-28-26-38(27-29-39)51(61)56-32-42(49(59)54-44-30-40(44)36-21-16-14-17-22-36)43(33-56)50(60)55-45-31-41(45)37-23-18-15-19-24-37/h14-19,21-24,26-29,40-47H,3-13,20,25,30-35H2,1-2H3,(H,53,58)(H,54,59)(H,55,60)/t40-,41-,42-,43?,44+,45+,46+,47+/m1/s1.

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

(3S)-1-[4-[(3S,4S)-3-methoxy-4-(pentadecanoylamino)pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide has a molecular weight of 860.15 g/mol, XLogP of 7.77, 23 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[4-[(3S,4S)-3-methoxy-4-(pentadecanoylamino)pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 167356867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).