tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propyl]amino]but-2-enyl]carbamate

C33H60N4O8 — CID 19956406

About tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propyl]amino]but-2-enyl]carbamate

tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propyl]amino]but-2-enyl]carbamate (PubChem CID 19956406) has the molecular formula C33H60N4O8 and a molecular weight of 640.86 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propyl]amino]but-2-enyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propyl]amino]but-2-enyl]carbamate
• PubChem CID: 19956406
• Molecular Formula: C33H60N4O8
• Molecular Weight: 640.86 g/mol
• Exact Mass: 640.44
• IUPAC Name: tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propyl]amino]but-2-enyl]carbamate
• SMILES: C=CCN(CCCN(C/C=C/CN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H60N4O8/c1-14-20-35(27(39)43-31(5,6)7)24-18-25-37(29(41)45-33(11,12)13)22-16-15-21-36(28(40)44-32(8,9)10)23-17-19-34-26(38)42-30(2,3)4/h14-16H,1,17-25H2,2-13H3,(H,34,38)/b16-15+
• InChIKey: HKBMVPIYPMZWTN-FOCLMDBBSA-N
• XLogP: 6.74
• TPSA: 126.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.86
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propyl]amino]but-2-enyl]carbamate?

The IUPAC name of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propyl]amino]but-2-enyl]carbamate (CID 19956406) is tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propyl]amino]but-2-enyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propyl]amino]but-2-enyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propyl]amino]but-2-enyl]carbamate is C=CCN(CCCN(C/C=C/CN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propyl]amino]but-2-enyl]carbamate?

The InChIKey is HKBMVPIYPMZWTN-FOCLMDBBSA-N. The full InChI is InChI=1S/C33H60N4O8/c1-14-20-35(27(39)43-31(5,6)7)24-18-25-37(29(41)45-33(11,12)13)22-16-15-21-36(28(40)44-32(8,9)10)23-17-19-34-26(38)42-30(2,3)4/h14-16H,1,17-25H2,2-13H3,(H,34,38)/b16-15+.

What are the key properties of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propyl]amino]but-2-enyl]carbamate?

tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propyl]amino]but-2-enyl]carbamate has a molecular weight of 640.86 g/mol, XLogP of 6.74, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(E)-4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propyl]amino]but-2-enyl]carbamate is sourced from PubChem (CID 19956406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).