iminoboranyl (3R,4S)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate

C15H28BN5O6S — CID 155627341

IUPACiminoboranyl (3R,4S)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
SMILES[H]/N=B/OC(=O)[C@]1(N)CN(S(=O)(=O)NCCNC(=O)OC(C)(C)C)C[C@@H]1CC=C
InChIInChI=1S/C15H28BN5O6S/c1-5-6-11-9-21(10-15(11,17)12(22)27-16-18)28(24,25)20-8-7-19-13(23)26-14(2,3)4/h5,11,18,20H,1,6-10,17H2,2-4H3,(H,19,23)/t11-,15-/m0/s1
InChIKeyXUICEDUZRHYPLN-NHYWBVRUSA-N
MW417.30 g/mol
LogP-0.52
Rot. Bonds9

About iminoboranyl (3R,4S)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate

iminoboranyl (3R,4S)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate (PubChem CID 155627341) has the molecular formula C15H28BN5O6S and a molecular weight of 417.30 g/mol. Its IUPAC name is iminoboranyl (3R,4S)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameiminoboranyl (3R,4S)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
PubChem CID155627341
Molecular FormulaC15H28BN5O6S
Molecular Weight417.30 g/mol
Exact Mass417.19
IUPAC Nameiminoboranyl (3R,4S)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
SMILES[H]/N=B/OC(=O)[C@]1(N)CN(S(=O)(=O)NCCNC(=O)OC(C)(C)C)C[C@@H]1CC=C
InChIInChI=1S/C15H28BN5O6S/c1-5-6-11-9-21(10-15(11,17)12(22)27-16-18)28(24,25)20-8-7-19-13(23)26-14(2,3)4/h5,11,18,20H,1,6-10,17H2,2-4H3,(H,19,23)/t11-,15-/m0/s1
InChIKeyXUICEDUZRHYPLN-NHYWBVRUSA-N
XLogP-0.52
TPSA163.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl (3S,4R)-3-azido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
CID 175774895
tert-butyl N-[2-(sulfamoylamino)ethyl]carbamate
CID 86657941
benzyl (3R,4S)-3-amino-4-prop-2-enyl-1-sulfamoylpyrrolidine-3-carboxylate
CID 155204762
benzyl (3R)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]pyrrolidine-3-carboxylate
CID 155056221
tert-butyl N-[2-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]carbamate
CID 117274207
tert-butyl N-[[1-fluoro-3-(prop-2-enoylamino)cyclobutyl]methyl]carbamate
CID 166410433
tert-butyl N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]carbamate
CID 118874546
cis-tert-butyl (1S,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate
CID 68578844
tert-butyl N-[[1-[(2E)-2-ethenylpenta-2,4-dienyl]-4-hydroxypiperidin-4-yl]methyl]carbamate
CID 145418548
tert-butyl N-[3-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propyl]carbamate
CID 156777962
tert-butyl N-[2-[[(3R)-1-ethylsulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate
CID 52508323
tert-butyl N-[3-(4-ethenylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 172590820

Frequently Asked Questions

What is the IUPAC name of iminoboranyl (3R,4S)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate?
The IUPAC name of iminoboranyl (3R,4S)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate (CID 155627341) is iminoboranyl (3R,4S)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate.
What is the SMILES notation for iminoboranyl (3R,4S)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate?
The canonical SMILES for iminoboranyl (3R,4S)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate is [H]/N=B/OC(=O)[C@]1(N)CN(S(=O)(=O)NCCNC(=O)OC(C)(C)C)C[C@@H]1CC=C.
What is the InChIKey of iminoboranyl (3R,4S)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate?
The InChIKey is XUICEDUZRHYPLN-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H28BN5O6S/c1-5-6-11-9-21(10-15(11,17)12(22)27-16-18)28(24,25)20-8-7-19-13(23)26-14(2,3)4/h5,11,18,20H,1,6-10,17H2,2-4H3,(H,19,23)/t11-,15-/m0/s1.
What are the key properties of iminoboranyl (3R,4S)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate?
iminoboranyl (3R,4S)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate has a molecular weight of 417.30 g/mol, XLogP of -0.52, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iminoboranyl (3R,4S)-3-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate is sourced from PubChem (CID 155627341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).