tert-butyl N-[(2R)-4-[1-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-2-yl]-1-oxo-1-(trityloxyamino)butan-2-yl]carbamate

C44H52N4O4 — CID 86620526

IUPACtert-butyl N-[(2R)-4-[1-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-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(CC3CCCCC3)c2cc1C
InChIInChI=1S/C44H52N4O4/c1-31-28-38-39(29-32(31)2)48(30-33-18-10-6-11-19-33)40(45-38)27-26-37(46-42(50)51-43(3,4)5)41(49)47-52-44(34-20-12-7-13-21-34,35-22-14-8-15-23-35)36-24-16-9-17-25-36/h7-9,12-17,20-25,28-29,33,37H,6,10-11,18-19,26-27,30H2,1-5H3,(H,46,50)(H,47,49)/t37-/m1/s1
InChIKeyVPCFAJMNNIURPR-DIPNUNPCSA-N
MW700.92 g/mol
LogP9.10
Rot. Bonds12

About tert-butyl N-[(2R)-4-[1-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-2-yl]-1-oxo-1-(trityloxyamino)butan-2-yl]carbamate

tert-butyl N-[(2R)-4-[1-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-2-yl]-1-oxo-1-(trityloxyamino)butan-2-yl]carbamate (PubChem CID 86620526) has the molecular formula C44H52N4O4 and a molecular weight of 700.92 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-[1-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-2-yl]-1-oxo-1-(trityloxyamino)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-[1-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-2-yl]-1-oxo-1-(trityloxyamino)butan-2-yl]carbamate
PubChem CID86620526
Molecular FormulaC44H52N4O4
Molecular Weight700.92 g/mol
Exact Mass700.40
IUPAC Nametert-butyl N-[(2R)-4-[1-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-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(CC3CCCCC3)c2cc1C
InChIInChI=1S/C44H52N4O4/c1-31-28-38-39(29-32(31)2)48(30-33-18-10-6-11-19-33)40(45-38)27-26-37(46-42(50)51-43(3,4)5)41(49)47-52-44(34-20-12-7-13-21-34,35-22-14-8-15-23-35)36-24-16-9-17-25-36/h7-9,12-17,20-25,28-29,33,37H,6,10-11,18-19,26-27,30H2,1-5H3,(H,46,50)(H,47,49)/t37-/m1/s1
InChIKeyVPCFAJMNNIURPR-DIPNUNPCSA-N
XLogP9.10
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.92
LogP ≤ 59.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-[1-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-2-yl]-1-oxo-1-(trityloxyamino)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-[1-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-2-yl]-1-oxo-1-(trityloxyamino)butan-2-yl]carbamate (CID 86620526) is tert-butyl N-[(2R)-4-[1-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-2-yl]-1-oxo-1-(trityloxyamino)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-[1-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-2-yl]-1-oxo-1-(trityloxyamino)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-[1-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-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(CC3CCCCC3)c2cc1C.
What is the InChIKey of tert-butyl N-[(2R)-4-[1-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-2-yl]-1-oxo-1-(trityloxyamino)butan-2-yl]carbamate?
The InChIKey is VPCFAJMNNIURPR-DIPNUNPCSA-N. The full InChI is InChI=1S/C44H52N4O4/c1-31-28-38-39(29-32(31)2)48(30-33-18-10-6-11-19-33)40(45-38)27-26-37(46-42(50)51-43(3,4)5)41(49)47-52-44(34-20-12-7-13-21-34,35-22-14-8-15-23-35)36-24-16-9-17-25-36/h7-9,12-17,20-25,28-29,33,37H,6,10-11,18-19,26-27,30H2,1-5H3,(H,46,50)(H,47,49)/t37-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-[1-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-2-yl]-1-oxo-1-(trityloxyamino)butan-2-yl]carbamate?
tert-butyl N-[(2R)-4-[1-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-2-yl]-1-oxo-1-(trityloxyamino)butan-2-yl]carbamate has a molecular weight of 700.92 g/mol, XLogP of 9.10, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-[1-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-2-yl]-1-oxo-1-(trityloxyamino)butan-2-yl]carbamate is sourced from PubChem (CID 86620526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).