benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(benzylcarbamoyloxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate

C44H48N6O8 — CID 44563637

IUPACbenzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(benzylcarbamoyloxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
SMILESNCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)NCc2ccccc2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C44H48N6O8/c45-25-13-12-21-35(39(51)41-48-34-20-10-11-22-38(34)58-41)47-40(52)37-26-33(57-43(54)46-27-31-16-6-2-7-17-31)28-50(37)42(53)36(24-23-30-14-4-1-5-15-30)49-44(55)56-29-32-18-8-3-9-19-32/h1-11,14-20,22,33,35-37H,12-13,21,23-29,45H2,(H,46,54)(H,47,52)(H,49,55)/t33-,35+,36-,37+/m1/s1
InChIKeyIQJHHVSVXUMNRI-JTTJSRJUSA-N
MW788.90 g/mol
LogP5.45
Rot. Bonds18

About benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(benzylcarbamoyloxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate

benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(benzylcarbamoyloxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate (PubChem CID 44563637) has the molecular formula C44H48N6O8 and a molecular weight of 788.90 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(benzylcarbamoyloxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(benzylcarbamoyloxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
PubChem CID44563637
Molecular FormulaC44H48N6O8
Molecular Weight788.90 g/mol
Exact Mass788.35
IUPAC Namebenzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(benzylcarbamoyloxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
SMILESNCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)NCc2ccccc2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C44H48N6O8/c45-25-13-12-21-35(39(51)41-48-34-20-10-11-22-38(34)58-41)47-40(52)37-26-33(57-43(54)46-27-31-16-6-2-7-17-31)28-50(37)42(53)36(24-23-30-14-4-1-5-15-30)49-44(55)56-29-32-18-8-3-9-19-32/h1-11,14-20,22,33,35-37H,12-13,21,23-29,45H2,(H,46,54)(H,47,52)(H,49,55)/t33-,35+,36-,37+/m1/s1
InChIKeyIQJHHVSVXUMNRI-JTTJSRJUSA-N
XLogP5.45
TPSA195.19 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.90
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(benzylcarbamoyloxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(benzylcarbamoyloxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(benzylcarbamoyloxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate (CID 44563637) is benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(benzylcarbamoyloxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(benzylcarbamoyloxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(benzylcarbamoyloxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate is NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)NCc2ccccc2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1.
What is the InChIKey of benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(benzylcarbamoyloxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate?
The InChIKey is IQJHHVSVXUMNRI-JTTJSRJUSA-N. The full InChI is InChI=1S/C44H48N6O8/c45-25-13-12-21-35(39(51)41-48-34-20-10-11-22-38(34)58-41)47-40(52)37-26-33(57-43(54)46-27-31-16-6-2-7-17-31)28-50(37)42(53)36(24-23-30-14-4-1-5-15-30)49-44(55)56-29-32-18-8-3-9-19-32/h1-11,14-20,22,33,35-37H,12-13,21,23-29,45H2,(H,46,54)(H,47,52)(H,49,55)/t33-,35+,36-,37+/m1/s1.
What are the key properties of benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(benzylcarbamoyloxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate?
benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(benzylcarbamoyloxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate has a molecular weight of 788.90 g/mol, XLogP of 5.45, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-(benzylcarbamoyloxy)pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 44563637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).