prop-2-enyl N-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-nitrophenyl)sulfonylamino]butyl-(2-nitrophenyl)sulfonylamino]propyl]carbamate

C31H44N6O12S2 — CID 10628911

About prop-2-enyl N-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-nitrophenyl)sulfonylamino]butyl-(2-nitrophenyl)sulfonylamino]propyl]carbamate

prop-2-enyl N-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-nitrophenyl)sulfonylamino]butyl-(2-nitrophenyl)sulfonylamino]propyl]carbamate (PubChem CID 10628911) has the molecular formula C31H44N6O12S2 and a molecular weight of 756.86 g/mol. Its IUPAC name is prop-2-enyl N-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-nitrophenyl)sulfonylamino]butyl-(2-nitrophenyl)sulfonylamino]propyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-nitrophenyl)sulfonylamino]butyl-(2-nitrophenyl)sulfonylamino]propyl]carbamate
• PubChem CID: 10628911
• Molecular Formula: C31H44N6O12S2
• Molecular Weight: 756.86 g/mol
• Exact Mass: 756.25
• IUPAC Name: prop-2-enyl N-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-nitrophenyl)sulfonylamino]butyl-(2-nitrophenyl)sulfonylamino]propyl]carbamate
• SMILES: C=CCOC(=O)NCCCN(CCCCN(CCCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C31H44N6O12S2/c1-5-24-48-29(38)32-18-12-22-34(50(44,45)27-16-8-6-14-25(27)36(40)41)20-10-11-21-35(23-13-19-33-30(39)49-31(2,3)4)51(46,47)28-17-9-7-15-26(28)37(42)43/h5-9,14-17H,1,10-13,18-24H2,2-4H3,(H,32,38)(H,33,39)
• InChIKey: LVIMXMHHLVTOLY-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 237.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.86
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-nitrophenyl)sulfonylamino]butyl-(2-nitrophenyl)sulfonylamino]propyl]carbamate?

The IUPAC name of prop-2-enyl N-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-nitrophenyl)sulfonylamino]butyl-(2-nitrophenyl)sulfonylamino]propyl]carbamate (CID 10628911) is prop-2-enyl N-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-nitrophenyl)sulfonylamino]butyl-(2-nitrophenyl)sulfonylamino]propyl]carbamate.

What is the SMILES notation for prop-2-enyl N-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-nitrophenyl)sulfonylamino]butyl-(2-nitrophenyl)sulfonylamino]propyl]carbamate?

The canonical SMILES for prop-2-enyl N-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-nitrophenyl)sulfonylamino]butyl-(2-nitrophenyl)sulfonylamino]propyl]carbamate is C=CCOC(=O)NCCCN(CCCCN(CCCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1[N+](=O)[O-].

What is the InChIKey of prop-2-enyl N-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-nitrophenyl)sulfonylamino]butyl-(2-nitrophenyl)sulfonylamino]propyl]carbamate?

The InChIKey is LVIMXMHHLVTOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N6O12S2/c1-5-24-48-29(38)32-18-12-22-34(50(44,45)27-16-8-6-14-25(27)36(40)41)20-10-11-21-35(23-13-19-33-30(39)49-31(2,3)4)51(46,47)28-17-9-7-15-26(28)37(42)43/h5-9,14-17H,1,10-13,18-24H2,2-4H3,(H,32,38)(H,33,39).

What are the key properties of prop-2-enyl N-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-nitrophenyl)sulfonylamino]butyl-(2-nitrophenyl)sulfonylamino]propyl]carbamate?

prop-2-enyl N-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-nitrophenyl)sulfonylamino]butyl-(2-nitrophenyl)sulfonylamino]propyl]carbamate has a molecular weight of 756.86 g/mol, XLogP of 4.18, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-nitrophenyl)sulfonylamino]butyl-(2-nitrophenyl)sulfonylamino]propyl]carbamate is sourced from PubChem (CID 10628911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).