benzyl N-[1-[[3-[(butan-2-ylamino)-hydroxymethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]carbamate

C33H46N4O5 — CID 90736529

About benzyl N-[1-[[3-[(butan-2-ylamino)-hydroxymethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]carbamate

benzyl N-[1-[[3-[(butan-2-ylamino)-hydroxymethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 90736529) has the molecular formula C33H46N4O5 and a molecular weight of 578.75 g/mol. Its IUPAC name is benzyl N-[1-[[3-[(butan-2-ylamino)-hydroxymethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[3-[(butan-2-ylamino)-hydroxymethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 90736529
• Molecular Formula: C33H46N4O5
• Molecular Weight: 578.75 g/mol
• Exact Mass: 578.35
• IUPAC Name: benzyl N-[1-[[3-[(butan-2-ylamino)-hydroxymethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CCC(C)NC(O)C1CCC2CCCCC(NC(=O)C(Cc3ccc(C)cc3)NC(=O)OCc3ccccc3)C(=O)N21
• InChI: InChI=1S/C33H46N4O5/c1-4-23(3)34-31(39)29-19-18-26-12-8-9-13-27(32(40)37(26)29)35-30(38)28(20-24-16-14-22(2)15-17-24)36-33(41)42-21-25-10-6-5-7-11-25/h5-7,10-11,14-17,23,26-29,31,34,39H,4,8-9,12-13,18-21H2,1-3H3,(H,35,38)(H,36,41)
• InChIKey: NRMHZKJUOVIWDT-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.75
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[3-[(butan-2-ylamino)-hydroxymethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[[3-[(butan-2-ylamino)-hydroxymethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]carbamate (CID 90736529) is benzyl N-[1-[[3-[(butan-2-ylamino)-hydroxymethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[3-[(butan-2-ylamino)-hydroxymethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[3-[(butan-2-ylamino)-hydroxymethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]carbamate is CCC(C)NC(O)C1CCC2CCCCC(NC(=O)C(Cc3ccc(C)cc3)NC(=O)OCc3ccccc3)C(=O)N21.

What is the InChIKey of benzyl N-[1-[[3-[(butan-2-ylamino)-hydroxymethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is NRMHZKJUOVIWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N4O5/c1-4-23(3)34-31(39)29-19-18-26-12-8-9-13-27(32(40)37(26)29)35-30(38)28(20-24-16-14-22(2)15-17-24)36-33(41)42-21-25-10-6-5-7-11-25/h5-7,10-11,14-17,23,26-29,31,34,39H,4,8-9,12-13,18-21H2,1-3H3,(H,35,38)(H,36,41).

What are the key properties of benzyl N-[1-[[3-[(butan-2-ylamino)-hydroxymethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]carbamate?

benzyl N-[1-[[3-[(butan-2-ylamino)-hydroxymethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 578.75 g/mol, XLogP of 3.96, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[3-[(butan-2-ylamino)-hydroxymethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 90736529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).