tert-butyl N-[(2S)-4-[5,6-dimethyl-1-(3-nitrophenyl)benzimidazol-2-yl]-1-oxo-1-(trityloxyamino)butan-2-yl]carbamate

C43H43N5O6 — CID 86620533

IUPACtert-butyl N-[(2S)-4-[5,6-dimethyl-1-(3-nitrophenyl)benzimidazol-2-yl]-1-oxo-1-(trityloxyamino)butan-2-yl]carbamate
SMILESCc1cc2nc(CC[C@H](NC(=O)OC(C)(C)C)C(=O)NOC(c3ccccc3)(c3ccccc3)c3ccccc3)n(-c3cccc([N+](=O)[O-])c3)c2cc1C
InChIInChI=1S/C43H43N5O6/c1-29-26-37-38(27-30(29)2)47(34-22-15-23-35(28-34)48(51)52)39(44-37)25-24-36(45-41(50)53-42(3,4)5)40(49)46-54-43(31-16-9-6-10-17-31,32-18-11-7-12-19-32)33-20-13-8-14-21-33/h6-23,26-28,36H,24-25H2,1-5H3,(H,45,50)(H,46,49)/t36-/m0/s1
InChIKeyRKRSTWJOEMQUMO-BHVANESWSA-N
MW725.85 g/mol
LogP8.42
Rot. Bonds12

About tert-butyl N-[(2S)-4-[5,6-dimethyl-1-(3-nitrophenyl)benzimidazol-2-yl]-1-oxo-1-(trityloxyamino)butan-2-yl]carbamate

tert-butyl N-[(2S)-4-[5,6-dimethyl-1-(3-nitrophenyl)benzimidazol-2-yl]-1-oxo-1-(trityloxyamino)butan-2-yl]carbamate (PubChem CID 86620533) has the molecular formula C43H43N5O6 and a molecular weight of 725.85 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-[5,6-dimethyl-1-(3-nitrophenyl)benzimidazol-2-yl]-1-oxo-1-(trityloxyamino)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-[5,6-dimethyl-1-(3-nitrophenyl)benzimidazol-2-yl]-1-oxo-1-(trityloxyamino)butan-2-yl]carbamate
PubChem CID86620533
Molecular FormulaC43H43N5O6
Molecular Weight725.85 g/mol
Exact Mass725.32
IUPAC Nametert-butyl N-[(2S)-4-[5,6-dimethyl-1-(3-nitrophenyl)benzimidazol-2-yl]-1-oxo-1-(trityloxyamino)butan-2-yl]carbamate
SMILESCc1cc2nc(CC[C@H](NC(=O)OC(C)(C)C)C(=O)NOC(c3ccccc3)(c3ccccc3)c3ccccc3)n(-c3cccc([N+](=O)[O-])c3)c2cc1C
InChIInChI=1S/C43H43N5O6/c1-29-26-37-38(27-30(29)2)47(34-22-15-23-35(28-34)48(51)52)39(44-37)25-24-36(45-41(50)53-42(3,4)5)40(49)46-54-43(31-16-9-6-10-17-31,32-18-11-7-12-19-32)33-20-13-8-14-21-33/h6-23,26-28,36H,24-25H2,1-5H3,(H,45,50)(H,46,49)/t36-/m0/s1
InChIKeyRKRSTWJOEMQUMO-BHVANESWSA-N
XLogP8.42
TPSA137.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.85
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-nitro-1-phenylbenzimidazol-2-yl)butanoate
CID 166530157
tert-butyl N-[(2R)-4-[1-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-2-yl]-1-oxo-1-(trityloxyamino)butan-2-yl]carbamate
CID 86620526
ethyl 4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175541003
benzyl 4-(5,6-dichloro-1-phenylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 69247778
methyl (2S)-4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 171477669
ethyl (2S)-3-methyl-2-[[(2S)-3-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
CID 171477623
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenyl)phenyl]propanoate
CID 11122540
4-(3-methyl-6-nitroimidazo[4,5-b]pyridin-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;sulfane
CID 166530120
benzyl (2S)-4-(1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 69246817
propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate
CID 76526890
ethyl (2R)-2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate
CID 93126162
ethyl (2S)-2-[3-(3-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanoate
CID 93126161

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-[5,6-dimethyl-1-(3-nitrophenyl)benzimidazol-2-yl]-1-oxo-1-(trityloxyamino)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-[5,6-dimethyl-1-(3-nitrophenyl)benzimidazol-2-yl]-1-oxo-1-(trityloxyamino)butan-2-yl]carbamate (CID 86620533) is tert-butyl N-[(2S)-4-[5,6-dimethyl-1-(3-nitrophenyl)benzimidazol-2-yl]-1-oxo-1-(trityloxyamino)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-[5,6-dimethyl-1-(3-nitrophenyl)benzimidazol-2-yl]-1-oxo-1-(trityloxyamino)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-[5,6-dimethyl-1-(3-nitrophenyl)benzimidazol-2-yl]-1-oxo-1-(trityloxyamino)butan-2-yl]carbamate is Cc1cc2nc(CC[C@H](NC(=O)OC(C)(C)C)C(=O)NOC(c3ccccc3)(c3ccccc3)c3ccccc3)n(-c3cccc([N+](=O)[O-])c3)c2cc1C.
What is the InChIKey of tert-butyl N-[(2S)-4-[5,6-dimethyl-1-(3-nitrophenyl)benzimidazol-2-yl]-1-oxo-1-(trityloxyamino)butan-2-yl]carbamate?
The InChIKey is RKRSTWJOEMQUMO-BHVANESWSA-N. The full InChI is InChI=1S/C43H43N5O6/c1-29-26-37-38(27-30(29)2)47(34-22-15-23-35(28-34)48(51)52)39(44-37)25-24-36(45-41(50)53-42(3,4)5)40(49)46-54-43(31-16-9-6-10-17-31,32-18-11-7-12-19-32)33-20-13-8-14-21-33/h6-23,26-28,36H,24-25H2,1-5H3,(H,45,50)(H,46,49)/t36-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-[5,6-dimethyl-1-(3-nitrophenyl)benzimidazol-2-yl]-1-oxo-1-(trityloxyamino)butan-2-yl]carbamate?
tert-butyl N-[(2S)-4-[5,6-dimethyl-1-(3-nitrophenyl)benzimidazol-2-yl]-1-oxo-1-(trityloxyamino)butan-2-yl]carbamate has a molecular weight of 725.85 g/mol, XLogP of 8.42, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-[5,6-dimethyl-1-(3-nitrophenyl)benzimidazol-2-yl]-1-oxo-1-(trityloxyamino)butan-2-yl]carbamate is sourced from PubChem (CID 86620533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).