2-amino-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(Z)-but-2-enoyl]-formylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]sulfanyl-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide

C45H74N6O15S — CID 178176565

About 2-amino-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(Z)-but-2-enoyl]-formylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]sulfanyl-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide

2-amino-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(Z)-but-2-enoyl]-formylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]sulfanyl-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide (PubChem CID 178176565) has the molecular formula C45H74N6O15S and a molecular weight of 971.18 g/mol. Its IUPAC name is 2-amino-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(Z)-but-2-enoyl]-formylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]sulfanyl-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: 2-amino-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(Z)-but-2-enoyl]-formylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]sulfanyl-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide
• PubChem CID: 178176565
• Molecular Formula: C45H74N6O15S
• Molecular Weight: 971.18 g/mol
• Exact Mass: 970.49
• IUPAC Name: 2-amino-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(Z)-but-2-enoyl]-formylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]sulfanyl-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide
• SMILES: C/C=C\C(=O)N(C=O)CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNSc1ccc2c(c1)N=C(N)CC(C(=O)N(CCC)OCC)=C2
• InChI: InChI=1S/C45H74N6O15S/c1-4-7-44(54)50(37-52)36-43(53)47-10-13-56-15-17-58-19-21-60-23-25-62-27-29-64-31-32-65-30-28-63-26-24-61-22-20-59-18-16-57-14-11-48-67-40-9-8-38-33-39(34-42(46)49-41(38)35-40)45(55)51(12-5-2)66-6-3/h4,7-9,33,35,37,48H,5-6,10-32,34,36H2,1-3H3,(H2,46,49)(H,47,53)/b7-4-
• InChIKey: CSMXKLDJXIWFGL-DAXSKMNVSA-N
• XLogP: 2.09
• TPSA: 238.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 44
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.18
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(Z)-but-2-enoyl]-formylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]sulfanyl-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide?

The IUPAC name of 2-amino-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(Z)-but-2-enoyl]-formylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]sulfanyl-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide (CID 178176565) is 2-amino-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(Z)-but-2-enoyl]-formylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]sulfanyl-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide.

What is the SMILES notation for 2-amino-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(Z)-but-2-enoyl]-formylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]sulfanyl-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide?

The canonical SMILES for 2-amino-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(Z)-but-2-enoyl]-formylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]sulfanyl-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide is C/C=C\C(=O)N(C=O)CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNSc1ccc2c(c1)N=C(N)CC(C(=O)N(CCC)OCC)=C2.

What is the InChIKey of 2-amino-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(Z)-but-2-enoyl]-formylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]sulfanyl-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide?

The InChIKey is CSMXKLDJXIWFGL-DAXSKMNVSA-N. The full InChI is InChI=1S/C45H74N6O15S/c1-4-7-44(54)50(37-52)36-43(53)47-10-13-56-15-17-58-19-21-60-23-25-62-27-29-64-31-32-65-30-28-63-26-24-61-22-20-59-18-16-57-14-11-48-67-40-9-8-38-33-39(34-42(46)49-41(38)35-40)45(55)51(12-5-2)66-6-3/h4,7-9,33,35,37,48H,5-6,10-32,34,36H2,1-3H3,(H2,46,49)(H,47,53)/b7-4-.

What are the key properties of 2-amino-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(Z)-but-2-enoyl]-formylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]sulfanyl-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide?

2-amino-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(Z)-but-2-enoyl]-formylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]sulfanyl-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 971.18 g/mol, XLogP of 2.09, 44 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(Z)-but-2-enoyl]-formylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]sulfanyl-N-ethoxy-N-propyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 178176565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).