[1-[[(4E,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]-3-[[(4E)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]propan-2-yl] N-(2-aminoethyl)carbamate

C28H44N4O6 — CID 155439224

About [1-[[(4E,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]-3-[[(4E)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]propan-2-yl] N-(2-aminoethyl)carbamate

[1-[[(4E,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]-3-[[(4E)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]propan-2-yl] N-(2-aminoethyl)carbamate (PubChem CID 155439224) has the molecular formula C28H44N4O6 and a molecular weight of 532.68 g/mol. Its IUPAC name is [1-[[(4E,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]-3-[[(4E)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]propan-2-yl] N-(2-aminoethyl)carbamate.

Molecular Properties

• Compound Name: [1-[[(4E,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]-3-[[(4E)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]propan-2-yl] N-(2-aminoethyl)carbamate
• PubChem CID: 155439224
• Molecular Formula: C28H44N4O6
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.33
• IUPAC Name: [1-[[(4E,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]-3-[[(4E)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]propan-2-yl] N-(2-aminoethyl)carbamate
• SMILES: NCCNC(=O)OC(CNC(=O)OCC1C2CC/C=C\CCC21)CNC(=O)OCC1C2CC/C=C\CC[C@H]21
• InChI: InChI=1S/C28H44N4O6/c29-13-14-30-28(35)38-19(15-31-26(33)36-17-24-20-9-5-1-2-6-10-21(20)24)16-32-27(34)37-18-25-22-11-7-3-4-8-12-23(22)25/h1-4,19-25H,5-18,29H2,(H,30,35)(H,31,33)(H,32,34)/b2-1-,4-3-/t19?,20-,21?,22?,23?,24?,25?/m1/s1
• InChIKey: BLRXODSZCLGAGW-OAHRRHPSSA-N
• XLogP: 3.48
• TPSA: 141.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[(4E,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]-3-[[(4E)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]propan-2-yl] N-(2-aminoethyl)carbamate?

The IUPAC name of [1-[[(4E,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]-3-[[(4E)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]propan-2-yl] N-(2-aminoethyl)carbamate (CID 155439224) is [1-[[(4E,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]-3-[[(4E)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]propan-2-yl] N-(2-aminoethyl)carbamate.

What is the SMILES notation for [1-[[(4E,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]-3-[[(4E)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]propan-2-yl] N-(2-aminoethyl)carbamate?

The canonical SMILES for [1-[[(4E,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]-3-[[(4E)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]propan-2-yl] N-(2-aminoethyl)carbamate is NCCNC(=O)OC(CNC(=O)OCC1C2CC/C=C\CCC21)CNC(=O)OCC1C2CC/C=C\CC[C@H]21.

What is the InChIKey of [1-[[(4E,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]-3-[[(4E)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]propan-2-yl] N-(2-aminoethyl)carbamate?

The InChIKey is BLRXODSZCLGAGW-OAHRRHPSSA-N. The full InChI is InChI=1S/C28H44N4O6/c29-13-14-30-28(35)38-19(15-31-26(33)36-17-24-20-9-5-1-2-6-10-21(20)24)16-32-27(34)37-18-25-22-11-7-3-4-8-12-23(22)25/h1-4,19-25H,5-18,29H2,(H,30,35)(H,31,33)(H,32,34)/b2-1-,4-3-/t19?,20-,21?,22?,23?,24?,25?/m1/s1.

What are the key properties of [1-[[(4E,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]-3-[[(4E)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]propan-2-yl] N-(2-aminoethyl)carbamate?

[1-[[(4E,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]-3-[[(4E)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]propan-2-yl] N-(2-aminoethyl)carbamate has a molecular weight of 532.68 g/mol, XLogP of 3.48, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(4E,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]-3-[[(4E)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]propan-2-yl] N-(2-aminoethyl)carbamate is sourced from PubChem (CID 155439224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).