(3S,4S)-1-[4-[[(5R)-4-methyl-2-oxo-5-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide

C52H70N6O5 — CID 167356680

About (3S,4S)-1-[4-[[(5R)-4-methyl-2-oxo-5-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide

(3S,4S)-1-[4-[[(5R)-4-methyl-2-oxo-5-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide (PubChem CID 167356680) has the molecular formula C52H70N6O5 and a molecular weight of 859.17 g/mol. Its IUPAC name is (3S,4S)-1-[4-[[(5R)-4-methyl-2-oxo-5-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide.

Molecular Properties

• Compound Name: (3S,4S)-1-[4-[[(5R)-4-methyl-2-oxo-5-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
• PubChem CID: 167356680
• Molecular Formula: C52H70N6O5
• Molecular Weight: 859.17 g/mol
• Exact Mass: 858.54
• IUPAC Name: (3S,4S)-1-[4-[[(5R)-4-methyl-2-oxo-5-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
• SMILES: CCCCCCCCCCCCCCNC(=O)[C@H]1CN(Cc2ccc(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(=O)CN1C
• InChI: InChI=1S/C52H70N6O5/c1-3-4-5-6-7-8-9-10-11-12-13-20-29-53-51(62)47-35-57(48(59)36-56(47)2)32-37-25-27-40(28-26-37)52(63)58-33-43(49(60)54-45-30-41(45)38-21-16-14-17-22-38)44(34-58)50(61)55-46-31-42(46)39-23-18-15-19-24-39/h14-19,21-28,41-47H,3-13,20,29-36H2,1-2H3,(H,53,62)(H,54,60)(H,55,61)/t41-,42-,43-,44-,45+,46+,47-/m1/s1
• InChIKey: VNVLMLRESGVMNV-HGKWDBRXSA-N
• XLogP: 7.18
• TPSA: 131.16 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	7.18
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-[[(5R)-4-methyl-2-oxo-5-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?

The IUPAC name of (3S,4S)-1-[4-[[(5R)-4-methyl-2-oxo-5-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide (CID 167356680) is (3S,4S)-1-[4-[[(5R)-4-methyl-2-oxo-5-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide.

What is the SMILES notation for (3S,4S)-1-[4-[[(5R)-4-methyl-2-oxo-5-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?

The canonical SMILES for (3S,4S)-1-[4-[[(5R)-4-methyl-2-oxo-5-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide is CCCCCCCCCCCCCCNC(=O)[C@H]1CN(Cc2ccc(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(=O)CN1C.

What is the InChIKey of (3S,4S)-1-[4-[[(5R)-4-methyl-2-oxo-5-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?

The InChIKey is VNVLMLRESGVMNV-HGKWDBRXSA-N. The full InChI is InChI=1S/C52H70N6O5/c1-3-4-5-6-7-8-9-10-11-12-13-20-29-53-51(62)47-35-57(48(59)36-56(47)2)32-37-25-27-40(28-26-37)52(63)58-33-43(49(60)54-45-30-41(45)38-21-16-14-17-22-38)44(34-58)50(61)55-46-31-42(46)39-23-18-15-19-24-39/h14-19,21-28,41-47H,3-13,20,29-36H2,1-2H3,(H,53,62)(H,54,60)(H,55,61)/t41-,42-,43-,44-,45+,46+,47-/m1/s1.

What are the key properties of (3S,4S)-1-[4-[[(5R)-4-methyl-2-oxo-5-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?

(3S,4S)-1-[4-[[(5R)-4-methyl-2-oxo-5-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide has a molecular weight of 859.17 g/mol, XLogP of 7.18, 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-[[(5R)-4-methyl-2-oxo-5-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 167356680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).