4-[[4-[4-[[2,2-di(propan-2-yl)hydrazinyl]methyl]phenyl]benzoyl]amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;3-hydroxypropanenitrile

C54H79N7O11 — CID 176708773

About 4-[[4-[4-[[2,2-di(propan-2-yl)hydrazinyl]methyl]phenyl]benzoyl]amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;3-hydroxypropanenitrile

4-[[4-[4-[[2,2-di(propan-2-yl)hydrazinyl]methyl]phenyl]benzoyl]amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;3-hydroxypropanenitrile (PubChem CID 176708773) has the molecular formula C54H79N7O11 and a molecular weight of 1002.26 g/mol. Its IUPAC name is 4-[[4-[4-[[2,2-di(propan-2-yl)hydrazinyl]methyl]phenyl]benzoyl]amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;3-hydroxypropanenitrile.

Molecular Properties

• Compound Name: 4-[[4-[4-[[2,2-di(propan-2-yl)hydrazinyl]methyl]phenyl]benzoyl]amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;3-hydroxypropanenitrile
• PubChem CID: 176708773
• Molecular Formula: C54H79N7O11
• Molecular Weight: 1002.26 g/mol
• Exact Mass: 1001.58
• IUPAC Name: 4-[[4-[4-[[2,2-di(propan-2-yl)hydrazinyl]methyl]phenyl]benzoyl]amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;3-hydroxypropanenitrile
• SMILES: C#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC#C)NC(=O)c1ccc(-c2ccc(CNN(C(C)C)C(C)C)cc2)cc1.N#CCCO
• InChI: InChI=1S/C51H74N6O10.C3H5NO/c1-8-28-62-34-37-65-31-25-52-47(58)19-22-51(23-20-48(59)53-26-32-66-38-35-63-29-9-2,24-21-49(60)54-27-33-67-39-36-64-30-10-3)56-50(61)46-17-15-45(16-18-46)44-13-11-43(12-14-44)40-55-57(41(4)5)42(6)7;4-2-1-3-5/h1-3,11-18,41-42,55H,19-40H2,4-7H3,(H,52,58)(H,53,59)(H,54,60)(H,56,61);5H,1,3H2
• InChIKey: GMLNRMRYYXCJFL-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 231.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 39
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.26
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[[2,2-di(propan-2-yl)hydrazinyl]methyl]phenyl]benzoyl]amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;3-hydroxypropanenitrile?

The IUPAC name of 4-[[4-[4-[[2,2-di(propan-2-yl)hydrazinyl]methyl]phenyl]benzoyl]amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;3-hydroxypropanenitrile (CID 176708773) is 4-[[4-[4-[[2,2-di(propan-2-yl)hydrazinyl]methyl]phenyl]benzoyl]amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;3-hydroxypropanenitrile.

What is the SMILES notation for 4-[[4-[4-[[2,2-di(propan-2-yl)hydrazinyl]methyl]phenyl]benzoyl]amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;3-hydroxypropanenitrile?

The canonical SMILES for 4-[[4-[4-[[2,2-di(propan-2-yl)hydrazinyl]methyl]phenyl]benzoyl]amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;3-hydroxypropanenitrile is C#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC#C)NC(=O)c1ccc(-c2ccc(CNN(C(C)C)C(C)C)cc2)cc1.N#CCCO.

What is the InChIKey of 4-[[4-[4-[[2,2-di(propan-2-yl)hydrazinyl]methyl]phenyl]benzoyl]amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;3-hydroxypropanenitrile?

The InChIKey is GMLNRMRYYXCJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H74N6O10.C3H5NO/c1-8-28-62-34-37-65-31-25-52-47(58)19-22-51(23-20-48(59)53-26-32-66-38-35-63-29-9-2,24-21-49(60)54-27-33-67-39-36-64-30-10-3)56-50(61)46-17-15-45(16-18-46)44-13-11-43(12-14-44)40-55-57(41(4)5)42(6)7;4-2-1-3-5/h1-3,11-18,41-42,55H,19-40H2,4-7H3,(H,52,58)(H,53,59)(H,54,60)(H,56,61);5H,1,3H2.

What are the key properties of 4-[[4-[4-[[2,2-di(propan-2-yl)hydrazinyl]methyl]phenyl]benzoyl]amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;3-hydroxypropanenitrile?

4-[[4-[4-[[2,2-di(propan-2-yl)hydrazinyl]methyl]phenyl]benzoyl]amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;3-hydroxypropanenitrile has a molecular weight of 1002.26 g/mol, XLogP of 3.53, 39 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[[2,2-di(propan-2-yl)hydrazinyl]methyl]phenyl]benzoyl]amino]-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;3-hydroxypropanenitrile is sourced from PubChem (CID 176708773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).