4-[4-[3-[3-[(3,8-dimethyl-9-bicyclo[15.1.1]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl)sulfanyl]-2,5-dihydroxypyrrol-1-yl]propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[3-(oxaldehydoylamino)propyl]butanamide

C44H58N4O7S — CID 90893983

About 4-[4-[3-[3-[(3,8-dimethyl-9-bicyclo[15.1.1]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl)sulfanyl]-2,5-dihydroxypyrrol-1-yl]propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[3-(oxaldehydoylamino)propyl]butanamide

4-[4-[3-[3-[(3,8-dimethyl-9-bicyclo[15.1.1]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl)sulfanyl]-2,5-dihydroxypyrrol-1-yl]propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[3-(oxaldehydoylamino)propyl]butanamide (PubChem CID 90893983) has the molecular formula C44H58N4O7S and a molecular weight of 787.04 g/mol. Its IUPAC name is 4-[4-[3-[3-[(3,8-dimethyl-9-bicyclo[15.1.1]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl)sulfanyl]-2,5-dihydroxypyrrol-1-yl]propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[3-(oxaldehydoylamino)propyl]butanamide.

Molecular Properties

• Compound Name: 4-[4-[3-[3-[(3,8-dimethyl-9-bicyclo[15.1.1]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl)sulfanyl]-2,5-dihydroxypyrrol-1-yl]propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[3-(oxaldehydoylamino)propyl]butanamide
• PubChem CID: 90893983
• Molecular Formula: C44H58N4O7S
• Molecular Weight: 787.04 g/mol
• Exact Mass: 786.40
• IUPAC Name: 4-[4-[3-[3-[(3,8-dimethyl-9-bicyclo[15.1.1]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl)sulfanyl]-2,5-dihydroxypyrrol-1-yl]propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[3-(oxaldehydoylamino)propyl]butanamide
• SMILES: Cc1ccccc(C)c(Sc2cc(O)n(CCC(=O)NCCC(C)(C)OCCC(C)(C)C(=O)NCCCNC(=O)C=O)c2O)cccccccc2cc(c1)C2
• InChI: InChI=1S/C44H58N4O7S/c1-32-15-12-13-16-33(2)36(18-11-9-7-8-10-17-34-28-35(27-32)29-34)56-37-30-40(52)48(41(37)53)25-19-38(50)46-24-20-44(5,6)55-26-21-43(3,4)42(54)47-23-14-22-45-39(51)31-49/h7-13,15-18,27-28,30-31,52-53H,14,19-26,29H2,1-6H3,(H,45,51)(H,46,50)(H,47,54)/b8-7-,9-7-,10-8+,11-9-,13-12+,15-12+,16-13+,17-10-,18-11+,32-15+,32-27-,33-16+,34-17-,35-27+,36-18-,36-33-
• InChIKey: XYWPABCAYDRBEA-XHOXICRMSA-N
• XLogP: 6.87
• TPSA: 158.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.04
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[3-[(3,8-dimethyl-9-bicyclo[15.1.1]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl)sulfanyl]-2,5-dihydroxypyrrol-1-yl]propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[3-(oxaldehydoylamino)propyl]butanamide?

The IUPAC name of 4-[4-[3-[3-[(3,8-dimethyl-9-bicyclo[15.1.1]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl)sulfanyl]-2,5-dihydroxypyrrol-1-yl]propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[3-(oxaldehydoylamino)propyl]butanamide (CID 90893983) is 4-[4-[3-[3-[(3,8-dimethyl-9-bicyclo[15.1.1]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl)sulfanyl]-2,5-dihydroxypyrrol-1-yl]propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[3-(oxaldehydoylamino)propyl]butanamide.

What is the SMILES notation for 4-[4-[3-[3-[(3,8-dimethyl-9-bicyclo[15.1.1]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl)sulfanyl]-2,5-dihydroxypyrrol-1-yl]propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[3-(oxaldehydoylamino)propyl]butanamide?

The canonical SMILES for 4-[4-[3-[3-[(3,8-dimethyl-9-bicyclo[15.1.1]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl)sulfanyl]-2,5-dihydroxypyrrol-1-yl]propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[3-(oxaldehydoylamino)propyl]butanamide is Cc1ccccc(C)c(Sc2cc(O)n(CCC(=O)NCCC(C)(C)OCCC(C)(C)C(=O)NCCCNC(=O)C=O)c2O)cccccccc2cc(c1)C2.

What is the InChIKey of 4-[4-[3-[3-[(3,8-dimethyl-9-bicyclo[15.1.1]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl)sulfanyl]-2,5-dihydroxypyrrol-1-yl]propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[3-(oxaldehydoylamino)propyl]butanamide?

The InChIKey is XYWPABCAYDRBEA-XHOXICRMSA-N. The full InChI is InChI=1S/C44H58N4O7S/c1-32-15-12-13-16-33(2)36(18-11-9-7-8-10-17-34-28-35(27-32)29-34)56-37-30-40(52)48(41(37)53)25-19-38(50)46-24-20-44(5,6)55-26-21-43(3,4)42(54)47-23-14-22-45-39(51)31-49/h7-13,15-18,27-28,30-31,52-53H,14,19-26,29H2,1-6H3,(H,45,51)(H,46,50)(H,47,54)/b8-7-,9-7-,10-8+,11-9-,13-12+,15-12+,16-13+,17-10-,18-11+,32-15+,32-27-,33-16+,34-17-,35-27+,36-18-,36-33-.

What are the key properties of 4-[4-[3-[3-[(3,8-dimethyl-9-bicyclo[15.1.1]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl)sulfanyl]-2,5-dihydroxypyrrol-1-yl]propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[3-(oxaldehydoylamino)propyl]butanamide?

4-[4-[3-[3-[(3,8-dimethyl-9-bicyclo[15.1.1]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl)sulfanyl]-2,5-dihydroxypyrrol-1-yl]propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[3-(oxaldehydoylamino)propyl]butanamide has a molecular weight of 787.04 g/mol, XLogP of 6.87, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[3-[(3,8-dimethyl-9-bicyclo[15.1.1]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl)sulfanyl]-2,5-dihydroxypyrrol-1-yl]propanoylamino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-[3-(oxaldehydoylamino)propyl]butanamide is sourced from PubChem (CID 90893983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).