ethane;4-(hexanoylamino)-1-methyl-N-[4-[[(2S)-2-[[(2S)-3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoyl]amino]phenyl]pyrrole-2-carboxamide;molecular hydrogen

C39H69N7O7 — CID 170724152

About ethane;4-(hexanoylamino)-1-methyl-N-[4-[[(2S)-2-[[(2S)-3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoyl]amino]phenyl]pyrrole-2-carboxamide;molecular hydrogen

ethane;4-(hexanoylamino)-1-methyl-N-[4-[[(2S)-2-[[(2S)-3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoyl]amino]phenyl]pyrrole-2-carboxamide;molecular hydrogen (PubChem CID 170724152) has the molecular formula C39H69N7O7 and a molecular weight of 748.02 g/mol. Its IUPAC name is ethane;4-(hexanoylamino)-1-methyl-N-[4-[[(2S)-2-[[(2S)-3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoyl]amino]phenyl]pyrrole-2-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: ethane;4-(hexanoylamino)-1-methyl-N-[4-[[(2S)-2-[[(2S)-3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoyl]amino]phenyl]pyrrole-2-carboxamide;molecular hydrogen
• PubChem CID: 170724152
• Molecular Formula: C39H69N7O7
• Molecular Weight: 748.02 g/mol
• Exact Mass: 747.53
• IUPAC Name: ethane;4-(hexanoylamino)-1-methyl-N-[4-[[(2S)-2-[[(2S)-3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoyl]amino]phenyl]pyrrole-2-carboxamide;molecular hydrogen
• SMILES: CC.CCCCCC(=O)Nc1cc(C(=O)Nc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN3C(=O)CC(C)C3=O)C(C)C)cc2)n(C)c1.[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C37H53N7O7.C2H6.5H2/c1-7-8-10-13-30(45)39-28-21-29(43(6)22-28)35(49)41-27-17-15-26(16-18-27)40-34(48)25(5)38-36(50)33(23(2)3)42-31(46)14-11-9-12-19-44-32(47)20-24(4)37(44)51;1-2;;;;;/h15-18,21-25,33H,7-14,19-20H2,1-6H3,(H,38,50)(H,39,45)(H,40,48)(H,41,49)(H,42,46);1-2H3;5*1H/t24?,25-,33-;;;;;;/m0....../s1
• InChIKey: OKXFYFPRBXBTBA-NBQUQCQBSA-N
• XLogP: 6.59
• TPSA: 187.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.02
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;4-(hexanoylamino)-1-methyl-N-[4-[[(2S)-2-[[(2S)-3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoyl]amino]phenyl]pyrrole-2-carboxamide;molecular hydrogen?

The IUPAC name of ethane;4-(hexanoylamino)-1-methyl-N-[4-[[(2S)-2-[[(2S)-3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoyl]amino]phenyl]pyrrole-2-carboxamide;molecular hydrogen (CID 170724152) is ethane;4-(hexanoylamino)-1-methyl-N-[4-[[(2S)-2-[[(2S)-3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoyl]amino]phenyl]pyrrole-2-carboxamide;molecular hydrogen.

What is the SMILES notation for ethane;4-(hexanoylamino)-1-methyl-N-[4-[[(2S)-2-[[(2S)-3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoyl]amino]phenyl]pyrrole-2-carboxamide;molecular hydrogen?

The canonical SMILES for ethane;4-(hexanoylamino)-1-methyl-N-[4-[[(2S)-2-[[(2S)-3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoyl]amino]phenyl]pyrrole-2-carboxamide;molecular hydrogen is CC.CCCCCC(=O)Nc1cc(C(=O)Nc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN3C(=O)CC(C)C3=O)C(C)C)cc2)n(C)c1.[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of ethane;4-(hexanoylamino)-1-methyl-N-[4-[[(2S)-2-[[(2S)-3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoyl]amino]phenyl]pyrrole-2-carboxamide;molecular hydrogen?

The InChIKey is OKXFYFPRBXBTBA-NBQUQCQBSA-N. The full InChI is InChI=1S/C37H53N7O7.C2H6.5H2/c1-7-8-10-13-30(45)39-28-21-29(43(6)22-28)35(49)41-27-17-15-26(16-18-27)40-34(48)25(5)38-36(50)33(23(2)3)42-31(46)14-11-9-12-19-44-32(47)20-24(4)37(44)51;1-2;;;;;/h15-18,21-25,33H,7-14,19-20H2,1-6H3,(H,38,50)(H,39,45)(H,40,48)(H,41,49)(H,42,46);1-2H3;5*1H/t24?,25-,33-;;;;;;/m0....../s1.

What are the key properties of ethane;4-(hexanoylamino)-1-methyl-N-[4-[[(2S)-2-[[(2S)-3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoyl]amino]phenyl]pyrrole-2-carboxamide;molecular hydrogen?

ethane;4-(hexanoylamino)-1-methyl-N-[4-[[(2S)-2-[[(2S)-3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoyl]amino]phenyl]pyrrole-2-carboxamide;molecular hydrogen has a molecular weight of 748.02 g/mol, XLogP of 6.59, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-(hexanoylamino)-1-methyl-N-[4-[[(2S)-2-[[(2S)-3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoyl]amino]phenyl]pyrrole-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 170724152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).