formic acid;(3S,4S)-1-[4-[(3R)-3-(hexylcarbamoyl)-4-octylpiperazine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide

C52H70N6O7 — CID 175870103

About formic acid;(3S,4S)-1-[4-[(3R)-3-(hexylcarbamoyl)-4-octylpiperazine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide

formic acid;(3S,4S)-1-[4-[(3R)-3-(hexylcarbamoyl)-4-octylpiperazine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide (PubChem CID 175870103) has the molecular formula C52H70N6O7 and a molecular weight of 891.17 g/mol. Its IUPAC name is formic acid;(3S,4S)-1-[4-[(3R)-3-(hexylcarbamoyl)-4-octylpiperazine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide.

Molecular Properties

• Compound Name: formic acid;(3S,4S)-1-[4-[(3R)-3-(hexylcarbamoyl)-4-octylpiperazine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
• PubChem CID: 175870103
• Molecular Formula: C52H70N6O7
• Molecular Weight: 891.17 g/mol
• Exact Mass: 890.53
• IUPAC Name: formic acid;(3S,4S)-1-[4-[(3R)-3-(hexylcarbamoyl)-4-octylpiperazine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
• SMILES: CCCCCCCCN1CCN(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)C[C@@H]1C(=O)NCCCCCC.O=CO
• InChI: InChI=1S/C51H68N6O5.CH2O2/c1-3-5-7-9-10-18-28-55-29-30-56(35-46(55)49(60)52-27-17-8-6-4-2)50(61)38-23-25-39(26-24-38)51(62)57-33-42(47(58)53-44-31-40(44)36-19-13-11-14-20-36)43(34-57)48(59)54-45-32-41(45)37-21-15-12-16-22-37;2-1-3/h11-16,19-26,40-46H,3-10,17-18,27-35H2,1-2H3,(H,52,60)(H,53,58)(H,54,59);1H,(H,2,3)/t40-,41-,42-,43-,44+,45+,46-;/m1./s1
• InChIKey: ZYBHHCXDJOICIN-OIBXHAHMSA-N
• XLogP: 6.60
• TPSA: 168.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.17
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of formic acid;(3S,4S)-1-[4-[(3R)-3-(hexylcarbamoyl)-4-octylpiperazine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?

The IUPAC name of formic acid;(3S,4S)-1-[4-[(3R)-3-(hexylcarbamoyl)-4-octylpiperazine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide (CID 175870103) is formic acid;(3S,4S)-1-[4-[(3R)-3-(hexylcarbamoyl)-4-octylpiperazine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide.

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

The canonical SMILES for formic acid;(3S,4S)-1-[4-[(3R)-3-(hexylcarbamoyl)-4-octylpiperazine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide is CCCCCCCCN1CCN(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)C[C@@H]1C(=O)NCCCCCC.O=CO.

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

The InChIKey is ZYBHHCXDJOICIN-OIBXHAHMSA-N. The full InChI is InChI=1S/C51H68N6O5.CH2O2/c1-3-5-7-9-10-18-28-55-29-30-56(35-46(55)49(60)52-27-17-8-6-4-2)50(61)38-23-25-39(26-24-38)51(62)57-33-42(47(58)53-44-31-40(44)36-19-13-11-14-20-36)43(34-57)48(59)54-45-32-41(45)37-21-15-12-16-22-37;2-1-3/h11-16,19-26,40-46H,3-10,17-18,27-35H2,1-2H3,(H,52,60)(H,53,58)(H,54,59);1H,(H,2,3)/t40-,41-,42-,43-,44+,45+,46-;/m1./s1.

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

formic acid;(3S,4S)-1-[4-[(3R)-3-(hexylcarbamoyl)-4-octylpiperazine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide has a molecular weight of 891.17 g/mol, XLogP of 6.60, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;(3S,4S)-1-[4-[(3R)-3-(hexylcarbamoyl)-4-octylpiperazine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 175870103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).