tert-butyl N-[2-[[(2S,5R)-4-methyl-7-oxo-6-[triphenyl-[(E)-prop-1-enyl]-λ5-phosphanyl]oxysulfonyloxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]ethyl]carbamate

C36H43N4O8PS — CID 140709751

IUPACtert-butyl N-[2-[[(2S,5R)-4-methyl-7-oxo-6-[triphenyl-[(E)-prop-1-enyl]-λ5-phosphanyl]oxysulfonyloxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]ethyl]carbamate
SMILESC/C=C/P(OS(=O)(=O)ON1C(=O)N2C[C@H]1C(C)=C[C@H]2C(=O)NCCNC(=O)OC(C)(C)C)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H43N4O8PS/c1-6-24-49(28-16-10-7-11-17-28,29-18-12-8-13-19-29,30-20-14-9-15-21-30)48-50(44,45)47-40-32-26-39(35(40)43)31(25-27(32)2)33(41)37-22-23-38-34(42)46-36(3,4)5/h6-21,24-25,31-32H,22-23,26H2,1-5H3,(H,37,41)(H,38,42)/b24-6+/t31-,32-/m0/s1
InChIKeyFZSHJBLVHBJECV-YNSGAMQXSA-N
MW722.80 g/mol
LogP4.23
Rot. Bonds12

About tert-butyl N-[2-[[(2S,5R)-4-methyl-7-oxo-6-[triphenyl-[(E)-prop-1-enyl]-λ5-phosphanyl]oxysulfonyloxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]ethyl]carbamate

tert-butyl N-[2-[[(2S,5R)-4-methyl-7-oxo-6-[triphenyl-[(E)-prop-1-enyl]-λ5-phosphanyl]oxysulfonyloxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]ethyl]carbamate (PubChem CID 140709751) has the molecular formula C36H43N4O8PS and a molecular weight of 722.80 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2S,5R)-4-methyl-7-oxo-6-[triphenyl-[(E)-prop-1-enyl]-λ5-phosphanyl]oxysulfonyloxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2S,5R)-4-methyl-7-oxo-6-[triphenyl-[(E)-prop-1-enyl]-λ5-phosphanyl]oxysulfonyloxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]ethyl]carbamate
PubChem CID140709751
Molecular FormulaC36H43N4O8PS
Molecular Weight722.80 g/mol
Exact Mass722.25
IUPAC Nametert-butyl N-[2-[[(2S,5R)-4-methyl-7-oxo-6-[triphenyl-[(E)-prop-1-enyl]-λ5-phosphanyl]oxysulfonyloxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]ethyl]carbamate
SMILESC/C=C/P(OS(=O)(=O)ON1C(=O)N2C[C@H]1C(C)=C[C@H]2C(=O)NCCNC(=O)OC(C)(C)C)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H43N4O8PS/c1-6-24-49(28-16-10-7-11-17-28,29-18-12-8-13-19-29,30-20-14-9-15-21-30)48-50(44,45)47-40-32-26-39(35(40)43)31(25-27(32)2)33(41)37-22-23-38-34(42)46-36(3,4)5/h6-21,24-25,31-32H,22-23,26H2,1-5H3,(H,37,41)(H,38,42)/b24-6+/t31-,32-/m0/s1
InChIKeyFZSHJBLVHBJECV-YNSGAMQXSA-N
XLogP4.23
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.80
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[(2S,5R)-4-methyl-7-oxo-6-[triphenyl-[(E)-prop-1-enyl]-λ5-phosphanyl]oxysulfonyloxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]ethyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (1S)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
CID 68934829
tert-butyl N-[2-[(1S,7S)-7-(hydroxymethyl)-9-oxo-10-phenylmethoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-dien-4-yl]ethyl]carbamate
CID 140548231
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CID 134352714
tert-butyl N-(2-phenylethyl)carbamate;ethane
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tert-butyl N-[2-[[(3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate
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benzenesulfonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54348171
tert-butyl N-[2-(2-phenylpropan-2-ylamino)ethyl]carbamate
CID 10891197
tert-butyl N-[2-(diphenylphosphorylamino)ethyl]carbamate
CID 98469800
tert-butyl N-[2-[(8-carbamoyl-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-4-yl)oxy]ethyl]carbamate
CID 68930133
tert-butyl N-[3-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propyl]carbamate
CID 15980224
tert-butyl N-[[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2S,5R)-4-methyl-7-oxo-6-[triphenyl-[(E)-prop-1-enyl]-λ5-phosphanyl]oxysulfonyloxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(2S,5R)-4-methyl-7-oxo-6-[triphenyl-[(E)-prop-1-enyl]-λ5-phosphanyl]oxysulfonyloxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]ethyl]carbamate (CID 140709751) is tert-butyl N-[2-[[(2S,5R)-4-methyl-7-oxo-6-[triphenyl-[(E)-prop-1-enyl]-λ5-phosphanyl]oxysulfonyloxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2S,5R)-4-methyl-7-oxo-6-[triphenyl-[(E)-prop-1-enyl]-λ5-phosphanyl]oxysulfonyloxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(2S,5R)-4-methyl-7-oxo-6-[triphenyl-[(E)-prop-1-enyl]-λ5-phosphanyl]oxysulfonyloxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]ethyl]carbamate is C/C=C/P(OS(=O)(=O)ON1C(=O)N2C[C@H]1C(C)=C[C@H]2C(=O)NCCNC(=O)OC(C)(C)C)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-[[(2S,5R)-4-methyl-7-oxo-6-[triphenyl-[(E)-prop-1-enyl]-λ5-phosphanyl]oxysulfonyloxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]ethyl]carbamate?
The InChIKey is FZSHJBLVHBJECV-YNSGAMQXSA-N. The full InChI is InChI=1S/C36H43N4O8PS/c1-6-24-49(28-16-10-7-11-17-28,29-18-12-8-13-19-29,30-20-14-9-15-21-30)48-50(44,45)47-40-32-26-39(35(40)43)31(25-27(32)2)33(41)37-22-23-38-34(42)46-36(3,4)5/h6-21,24-25,31-32H,22-23,26H2,1-5H3,(H,37,41)(H,38,42)/b24-6+/t31-,32-/m0/s1.
What are the key properties of tert-butyl N-[2-[[(2S,5R)-4-methyl-7-oxo-6-[triphenyl-[(E)-prop-1-enyl]-λ5-phosphanyl]oxysulfonyloxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[(2S,5R)-4-methyl-7-oxo-6-[triphenyl-[(E)-prop-1-enyl]-λ5-phosphanyl]oxysulfonyloxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]ethyl]carbamate has a molecular weight of 722.80 g/mol, XLogP of 4.23, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2S,5R)-4-methyl-7-oxo-6-[triphenyl-[(E)-prop-1-enyl]-λ5-phosphanyl]oxysulfonyloxy-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 140709751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).