[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] N-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]ethyl]-N-methylcarbamate

C33H47N4O7+ — CID 25003789

About [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] N-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]ethyl]-N-methylcarbamate

[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] N-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 25003789) has the molecular formula C33H47N4O7+ and a molecular weight of 611.76 g/mol. Its IUPAC name is [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] N-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] N-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]ethyl]-N-methylcarbamate
• PubChem CID: 25003789
• Molecular Formula: C33H47N4O7+
• Molecular Weight: 611.76 g/mol
• Exact Mass: 611.34
• IUPAC Name: [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] N-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]ethyl]-N-methylcarbamate
• SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)NCCN(C)C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)[N+](C)(CC2CC2)CC[C@]314
• InChI: InChI=1S/C33H46N4O7/c1-19(2)16-23(35-20(3)38)30(40)34-13-14-36(4)31(41)43-25-9-8-22-17-26-33(42)11-10-24(39)29-32(33,27(22)28(25)44-29)12-15-37(26,5)18-21-6-7-21/h8-9,19,21,23,26,29,42H,6-7,10-18H2,1-5H3,(H-,34,35,38,40)/p+1/t23-,26+,29-,32-,33+,37?/m0/s1
• InChIKey: GVWGHAIBYSKBRN-KLKFMANNSA-O
• XLogP: 2.06
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.76
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] N-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]ethyl]-N-methylcarbamate?

The IUPAC name of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] N-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]ethyl]-N-methylcarbamate (CID 25003789) is [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] N-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] N-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]ethyl]-N-methylcarbamate?

The canonical SMILES for [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] N-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]ethyl]-N-methylcarbamate is CC(=O)N[C@@H](CC(C)C)C(=O)NCCN(C)C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)[N+](C)(CC2CC2)CC[C@]314.

What is the InChIKey of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] N-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]ethyl]-N-methylcarbamate?

The InChIKey is GVWGHAIBYSKBRN-KLKFMANNSA-O. The full InChI is InChI=1S/C33H46N4O7/c1-19(2)16-23(35-20(3)38)30(40)34-13-14-36(4)31(41)43-25-9-8-22-17-26-33(42)11-10-24(39)29-32(33,27(22)28(25)44-29)12-15-37(26,5)18-21-6-7-21/h8-9,19,21,23,26,29,42H,6-7,10-18H2,1-5H3,(H-,34,35,38,40)/p+1/t23-,26+,29-,32-,33+,37?/m0/s1.

What are the key properties of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] N-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]ethyl]-N-methylcarbamate?

[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] N-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 611.76 g/mol, XLogP of 2.06, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] N-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 25003789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).