N-[3-[2-[3-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxypropylamino]-2-oxoethoxy]propyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

C42H65N3O7 — CID 129015621

About N-[3-[2-[3-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxypropylamino]-2-oxoethoxy]propyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

N-[3-[2-[3-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxypropylamino]-2-oxoethoxy]propyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 129015621) has the molecular formula C42H65N3O7 and a molecular weight of 724.00 g/mol. Its IUPAC name is N-[3-[2-[3-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxypropylamino]-2-oxoethoxy]propyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[3-[2-[3-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxypropylamino]-2-oxoethoxy]propyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
• PubChem CID: 129015621
• Molecular Formula: C42H65N3O7
• Molecular Weight: 724.00 g/mol
• Exact Mass: 723.48
• IUPAC Name: N-[3-[2-[3-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxypropylamino]-2-oxoethoxy]propyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
• SMILES: C=C1CC[C@H](OCCCNC(=O)COCCCNC(=O)CCN2C(=O)C=CC2=O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12
• InChI: InChI=1S/C42H65N3O7/c1-30-12-15-34(52-27-9-24-44-38(47)29-51-26-8-23-43-37(46)20-25-45-39(48)18-19-40(45)49)28-33(30)14-13-32-11-7-22-42(5)35(16-17-36(32)42)31(2)10-6-21-41(3,4)50/h13-14,18-19,31,34-36,50H,1,6-12,15-17,20-29H2,2-5H3,(H,43,46)(H,44,47)/b32-13+,33-14-/t31-,34+,35-,36+,42-/m1/s1
• InChIKey: SOJOCFHYZFSKGI-IBKSIXSISA-N
• XLogP: 6.10
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.00
LogP ≤ 5	6.10
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxypropylamino]-2-oxoethoxy]propyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The IUPAC name of N-[3-[2-[3-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxypropylamino]-2-oxoethoxy]propyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (CID 129015621) is N-[3-[2-[3-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxypropylamino]-2-oxoethoxy]propyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.

What is the SMILES notation for N-[3-[2-[3-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxypropylamino]-2-oxoethoxy]propyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The canonical SMILES for N-[3-[2-[3-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxypropylamino]-2-oxoethoxy]propyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is C=C1CC[C@H](OCCCNC(=O)COCCCNC(=O)CCN2C(=O)C=CC2=O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12.

What is the InChIKey of N-[3-[2-[3-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxypropylamino]-2-oxoethoxy]propyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The InChIKey is SOJOCFHYZFSKGI-IBKSIXSISA-N. The full InChI is InChI=1S/C42H65N3O7/c1-30-12-15-34(52-27-9-24-44-38(47)29-51-26-8-23-43-37(46)20-25-45-39(48)18-19-40(45)49)28-33(30)14-13-32-11-7-22-42(5)35(16-17-36(32)42)31(2)10-6-21-41(3,4)50/h13-14,18-19,31,34-36,50H,1,6-12,15-17,20-29H2,2-5H3,(H,43,46)(H,44,47)/b32-13+,33-14-/t31-,34+,35-,36+,42-/m1/s1.

What are the key properties of N-[3-[2-[3-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxypropylamino]-2-oxoethoxy]propyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

N-[3-[2-[3-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxypropylamino]-2-oxoethoxy]propyl]-3-(2,5-dioxopyrrol-1-yl)propanamide has a molecular weight of 724.00 g/mol, XLogP of 6.10, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[3-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxypropylamino]-2-oxoethoxy]propyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 129015621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).