(3S,4S)-1-[4-[(3R)-4-[(Z)-C-heptyl-N-hydroxycarbonimidoyl]-3-octanoyl-1,4-diazepane-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide

C53H70N6O6 — CID 167357021

About (3S,4S)-1-[4-[(3R)-4-[(Z)-C-heptyl-N-hydroxycarbonimidoyl]-3-octanoyl-1,4-diazepane-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide

(3S,4S)-1-[4-[(3R)-4-[(Z)-C-heptyl-N-hydroxycarbonimidoyl]-3-octanoyl-1,4-diazepane-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide (PubChem CID 167357021) has the molecular formula C53H70N6O6 and a molecular weight of 887.18 g/mol. Its IUPAC name is (3S,4S)-1-[4-[(3R)-4-[(Z)-C-heptyl-N-hydroxycarbonimidoyl]-3-octanoyl-1,4-diazepane-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide.

Molecular Properties

• Compound Name: (3S,4S)-1-[4-[(3R)-4-[(Z)-C-heptyl-N-hydroxycarbonimidoyl]-3-octanoyl-1,4-diazepane-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
• PubChem CID: 167357021
• Molecular Formula: C53H70N6O6
• Molecular Weight: 887.18 g/mol
• Exact Mass: 886.54
• IUPAC Name: (3S,4S)-1-[4-[(3R)-4-[(Z)-C-heptyl-N-hydroxycarbonimidoyl]-3-octanoyl-1,4-diazepane-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
• SMILES: CCCCCCCC(=O)[C@H]1CN(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)CCCN1/C(CCCCCCC)=N\O
• InChI: InChI=1S/C53H70N6O6/c1-3-5-7-9-17-24-48(60)47-36-57(30-19-31-59(47)49(56-65)25-18-10-8-6-4-2)52(63)39-26-28-40(29-27-39)53(64)58-34-43(50(61)54-45-32-41(45)37-20-13-11-14-21-37)44(35-58)51(62)55-46-33-42(46)38-22-15-12-16-23-38/h11-16,20-23,26-29,41-47,65H,3-10,17-19,24-25,30-36H2,1-2H3,(H,54,61)(H,55,62)/b56-49-/t41-,42-,43-,44-,45+,46+,47-/m1/s1
• InChIKey: HPNFXQNZQQFBGH-ZFFHNKMTSA-N
• XLogP: 8.31
• TPSA: 151.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.18
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-[(3R)-4-[(Z)-C-heptyl-N-hydroxycarbonimidoyl]-3-octanoyl-1,4-diazepane-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?

The IUPAC name of (3S,4S)-1-[4-[(3R)-4-[(Z)-C-heptyl-N-hydroxycarbonimidoyl]-3-octanoyl-1,4-diazepane-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide (CID 167357021) is (3S,4S)-1-[4-[(3R)-4-[(Z)-C-heptyl-N-hydroxycarbonimidoyl]-3-octanoyl-1,4-diazepane-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-[(3R)-4-[(Z)-C-heptyl-N-hydroxycarbonimidoyl]-3-octanoyl-1,4-diazepane-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?

The canonical SMILES for (3S,4S)-1-[4-[(3R)-4-[(Z)-C-heptyl-N-hydroxycarbonimidoyl]-3-octanoyl-1,4-diazepane-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide is CCCCCCCC(=O)[C@H]1CN(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)CCCN1/C(CCCCCCC)=N\O.

What is the InChIKey of (3S,4S)-1-[4-[(3R)-4-[(Z)-C-heptyl-N-hydroxycarbonimidoyl]-3-octanoyl-1,4-diazepane-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?

The InChIKey is HPNFXQNZQQFBGH-ZFFHNKMTSA-N. The full InChI is InChI=1S/C53H70N6O6/c1-3-5-7-9-17-24-48(60)47-36-57(30-19-31-59(47)49(56-65)25-18-10-8-6-4-2)52(63)39-26-28-40(29-27-39)53(64)58-34-43(50(61)54-45-32-41(45)37-20-13-11-14-21-37)44(35-58)51(62)55-46-33-42(46)38-22-15-12-16-23-38/h11-16,20-23,26-29,41-47,65H,3-10,17-19,24-25,30-36H2,1-2H3,(H,54,61)(H,55,62)/b56-49-/t41-,42-,43-,44-,45+,46+,47-/m1/s1.

What are the key properties of (3S,4S)-1-[4-[(3R)-4-[(Z)-C-heptyl-N-hydroxycarbonimidoyl]-3-octanoyl-1,4-diazepane-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?

(3S,4S)-1-[4-[(3R)-4-[(Z)-C-heptyl-N-hydroxycarbonimidoyl]-3-octanoyl-1,4-diazepane-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide has a molecular weight of 887.18 g/mol, XLogP of 8.31, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[4-[(3R)-4-[(Z)-C-heptyl-N-hydroxycarbonimidoyl]-3-octanoyl-1,4-diazepane-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 167357021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).