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

C37H43N5O6 — CID 44563627

IUPACbenzyl N-[(2R)-1-[(2S,3S)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-3-methylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
SMILESC[C@H]1CCN(C(=O)[C@@H](CCc2ccccc2)NC(=O)OCc2ccccc2)[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C37H43N5O6/c1-25-21-23-42(32(25)34(44)39-29(17-10-11-22-38)33(43)35-40-28-16-8-9-18-31(28)48-35)36(45)30(20-19-26-12-4-2-5-13-26)41-37(46)47-24-27-14-6-3-7-15-27/h2-9,12-16,18,25,29-30,32H,10-11,17,19-24,38H2,1H3,(H,39,44)(H,41,46)/t25-,29-,30+,32-/m0/s1
InChIKeyKEHSMQLNTXWZMZ-VLRDDJHDSA-N
MW653.78 g/mol
LogP4.79
Rot. Bonds15

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

benzyl N-[(2R)-1-[(2S,3S)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-3-methylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate (PubChem CID 44563627) has the molecular formula C37H43N5O6 and a molecular weight of 653.78 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[(2S,3S)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-3-methylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[(2S,3S)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-3-methylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
PubChem CID44563627
Molecular FormulaC37H43N5O6
Molecular Weight653.78 g/mol
Exact Mass653.32
IUPAC Namebenzyl N-[(2R)-1-[(2S,3S)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-3-methylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
SMILESC[C@H]1CCN(C(=O)[C@@H](CCc2ccccc2)NC(=O)OCc2ccccc2)[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C37H43N5O6/c1-25-21-23-42(32(25)34(44)39-29(17-10-11-22-38)33(43)35-40-28-16-8-9-18-31(28)48-35)36(45)30(20-19-26-12-4-2-5-13-26)41-37(46)47-24-27-14-6-3-7-15-27/h2-9,12-16,18,25,29-30,32H,10-11,17,19-24,38H2,1H3,(H,39,44)(H,41,46)/t25-,29-,30+,32-/m0/s1
InChIKeyKEHSMQLNTXWZMZ-VLRDDJHDSA-N
XLogP4.79
TPSA156.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.78
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl N-[(2R)-1-[(2S,3S)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-3-methylpyrrolidin-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,3S)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-3-methylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[(2S,3S)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-3-methylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate (CID 44563627) is benzyl N-[(2R)-1-[(2S,3S)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-3-methylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[(2S,3S)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-3-methylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[(2S,3S)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-3-methylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate is C[C@H]1CCN(C(=O)[C@@H](CCc2ccccc2)NC(=O)OCc2ccccc2)[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)c1nc2ccccc2o1.
What is the InChIKey of benzyl N-[(2R)-1-[(2S,3S)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-3-methylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate?
The InChIKey is KEHSMQLNTXWZMZ-VLRDDJHDSA-N. The full InChI is InChI=1S/C37H43N5O6/c1-25-21-23-42(32(25)34(44)39-29(17-10-11-22-38)33(43)35-40-28-16-8-9-18-31(28)48-35)36(45)30(20-19-26-12-4-2-5-13-26)41-37(46)47-24-27-14-6-3-7-15-27/h2-9,12-16,18,25,29-30,32H,10-11,17,19-24,38H2,1H3,(H,39,44)(H,41,46)/t25-,29-,30+,32-/m0/s1.
What are the key properties of benzyl N-[(2R)-1-[(2S,3S)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-3-methylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate?
benzyl N-[(2R)-1-[(2S,3S)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-3-methylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate has a molecular weight of 653.78 g/mol, XLogP of 4.79, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[(2S,3S)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-3-methylpyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 44563627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).