benzyl N-[6-[3-[hydroxy-(6-hydroxyhexylamino)methyl]-1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-a]azocin-6-yl]-1-(4-methylphenyl)-3-oxohexan-2-yl]carbamate

C38H57N3O5 — CID 90776419

About benzyl N-[6-[3-[hydroxy-(6-hydroxyhexylamino)methyl]-1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-a]azocin-6-yl]-1-(4-methylphenyl)-3-oxohexan-2-yl]carbamate

benzyl N-[6-[3-[hydroxy-(6-hydroxyhexylamino)methyl]-1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-a]azocin-6-yl]-1-(4-methylphenyl)-3-oxohexan-2-yl]carbamate (PubChem CID 90776419) has the molecular formula C38H57N3O5 and a molecular weight of 635.89 g/mol. Its IUPAC name is benzyl N-[6-[3-[hydroxy-(6-hydroxyhexylamino)methyl]-1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-a]azocin-6-yl]-1-(4-methylphenyl)-3-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[6-[3-[hydroxy-(6-hydroxyhexylamino)methyl]-1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-a]azocin-6-yl]-1-(4-methylphenyl)-3-oxohexan-2-yl]carbamate
• PubChem CID: 90776419
• Molecular Formula: C38H57N3O5
• Molecular Weight: 635.89 g/mol
• Exact Mass: 635.43
• IUPAC Name: benzyl N-[6-[3-[hydroxy-(6-hydroxyhexylamino)methyl]-1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-a]azocin-6-yl]-1-(4-methylphenyl)-3-oxohexan-2-yl]carbamate
• SMILES: Cc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)CCCC2CCCCC3CCC(C(O)NCCCCCCO)N3C2)cc1
• InChI: InChI=1S/C38H57N3O5/c1-29-18-20-30(21-19-29)26-34(40-38(45)46-28-32-13-5-4-6-14-32)36(43)17-11-15-31-12-7-8-16-33-22-23-35(41(33)27-31)37(44)39-24-9-2-3-10-25-42/h4-6,13-14,18-21,31,33-35,37,39,42,44H,2-3,7-12,15-17,22-28H2,1H3,(H,40,45)
• InChIKey: GCXJZOVHYNVQJY-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 111.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.89
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-[3-[hydroxy-(6-hydroxyhexylamino)methyl]-1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-a]azocin-6-yl]-1-(4-methylphenyl)-3-oxohexan-2-yl]carbamate?

The IUPAC name of benzyl N-[6-[3-[hydroxy-(6-hydroxyhexylamino)methyl]-1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-a]azocin-6-yl]-1-(4-methylphenyl)-3-oxohexan-2-yl]carbamate (CID 90776419) is benzyl N-[6-[3-[hydroxy-(6-hydroxyhexylamino)methyl]-1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-a]azocin-6-yl]-1-(4-methylphenyl)-3-oxohexan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[6-[3-[hydroxy-(6-hydroxyhexylamino)methyl]-1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-a]azocin-6-yl]-1-(4-methylphenyl)-3-oxohexan-2-yl]carbamate?

The canonical SMILES for benzyl N-[6-[3-[hydroxy-(6-hydroxyhexylamino)methyl]-1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-a]azocin-6-yl]-1-(4-methylphenyl)-3-oxohexan-2-yl]carbamate is Cc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)CCCC2CCCCC3CCC(C(O)NCCCCCCO)N3C2)cc1.

What is the InChIKey of benzyl N-[6-[3-[hydroxy-(6-hydroxyhexylamino)methyl]-1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-a]azocin-6-yl]-1-(4-methylphenyl)-3-oxohexan-2-yl]carbamate?

The InChIKey is GCXJZOVHYNVQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N3O5/c1-29-18-20-30(21-19-29)26-34(40-38(45)46-28-32-13-5-4-6-14-32)36(43)17-11-15-31-12-7-8-16-33-22-23-35(41(33)27-31)37(44)39-24-9-2-3-10-25-42/h4-6,13-14,18-21,31,33-35,37,39,42,44H,2-3,7-12,15-17,22-28H2,1H3,(H,40,45).

What are the key properties of benzyl N-[6-[3-[hydroxy-(6-hydroxyhexylamino)methyl]-1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-a]azocin-6-yl]-1-(4-methylphenyl)-3-oxohexan-2-yl]carbamate?

benzyl N-[6-[3-[hydroxy-(6-hydroxyhexylamino)methyl]-1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-a]azocin-6-yl]-1-(4-methylphenyl)-3-oxohexan-2-yl]carbamate has a molecular weight of 635.89 g/mol, XLogP of 6.06, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[6-[3-[hydroxy-(6-hydroxyhexylamino)methyl]-1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-a]azocin-6-yl]-1-(4-methylphenyl)-3-oxohexan-2-yl]carbamate is sourced from PubChem (CID 90776419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).