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

C47H58N6O6 — CID 168862312

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

(3S,4S)-1-[4-[3-(ethylcarbamoyl)-4-octanoylpiperazine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide (PubChem CID 168862312) has the molecular formula C47H58N6O6 and a molecular weight of 803.02 g/mol. Its IUPAC name is (3S,4S)-1-[4-[3-(ethylcarbamoyl)-4-octanoylpiperazine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide.

Molecular Properties

• Compound Name: (3S,4S)-1-[4-[3-(ethylcarbamoyl)-4-octanoylpiperazine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
• PubChem CID: 168862312
• Molecular Formula: C47H58N6O6
• Molecular Weight: 803.02 g/mol
• Exact Mass: 802.44
• IUPAC Name: (3S,4S)-1-[4-[3-(ethylcarbamoyl)-4-octanoylpiperazine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
• SMILES: CCCCCCCC(=O)N1CCN(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)CC1C(=O)NCC
• InChI: InChI=1S/C47H58N6O6/c1-3-5-6-7-14-19-42(54)53-25-24-51(30-41(53)45(57)48-4-2)46(58)33-20-22-34(23-21-33)47(59)52-28-37(43(55)49-39-26-35(39)31-15-10-8-11-16-31)38(29-52)44(56)50-40-27-36(40)32-17-12-9-13-18-32/h8-13,15-18,20-23,35-41H,3-7,14,19,24-30H2,1-2H3,(H,48,57)(H,49,55)(H,50,56)/t35-,36-,37-,38-,39+,40+,41?/m1/s1
• InChIKey: NCAZLPBVLRRHCH-AGJNUBLKSA-N
• XLogP: 4.87
• TPSA: 148.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	803.02
LogP ≤ 5	4.87
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-[3-(ethylcarbamoyl)-4-octanoylpiperazine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?

The IUPAC name of (3S,4S)-1-[4-[3-(ethylcarbamoyl)-4-octanoylpiperazine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide (CID 168862312) is (3S,4S)-1-[4-[3-(ethylcarbamoyl)-4-octanoylpiperazine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide.

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

The canonical SMILES for (3S,4S)-1-[4-[3-(ethylcarbamoyl)-4-octanoylpiperazine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide is CCCCCCCC(=O)N1CCN(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)CC1C(=O)NCC.

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

The InChIKey is NCAZLPBVLRRHCH-AGJNUBLKSA-N. The full InChI is InChI=1S/C47H58N6O6/c1-3-5-6-7-14-19-42(54)53-25-24-51(30-41(53)45(57)48-4-2)46(58)33-20-22-34(23-21-33)47(59)52-28-37(43(55)49-39-26-35(39)31-15-10-8-11-16-31)38(29-52)44(56)50-40-27-36(40)32-17-12-9-13-18-32/h8-13,15-18,20-23,35-41H,3-7,14,19,24-30H2,1-2H3,(H,48,57)(H,49,55)(H,50,56)/t35-,36-,37-,38-,39+,40+,41?/m1/s1.

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

(3S,4S)-1-[4-[3-(ethylcarbamoyl)-4-octanoylpiperazine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide has a molecular weight of 803.02 g/mol, XLogP of 4.87, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[4-[3-(ethylcarbamoyl)-4-octanoylpiperazine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 168862312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).