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

C45H50N6O10S — CID 44563638

IUPACbenzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[(4-methylsulfonylphenyl)methylcarbamoyloxy]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
SMILESCS(=O)(=O)c1ccc(CNC(=O)O[C@@H]2C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)c3nc4ccccc4o3)N(C(=O)[C@@H](CCc3ccccc3)NC(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C45H50N6O10S/c1-62(57,58)34-22-19-31(20-23-34)27-47-44(55)60-33-26-38(41(53)48-36(17-10-11-25-46)40(52)42-49-35-16-8-9-18-39(35)61-42)51(28-33)43(54)37(24-21-30-12-4-2-5-13-30)50-45(56)59-29-32-14-6-3-7-15-32/h2-9,12-16,18-20,22-23,33,36-38H,10-11,17,21,24-29,46H2,1H3,(H,47,55)(H,48,53)(H,50,56)/t33-,36+,37-,38+/m1/s1
InChIKeyWGECDQPZAHBMBX-FJWQMDKSSA-N
MW866.99 g/mol
LogP4.85
Rot. Bonds19

About benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[(4-methylsulfonylphenyl)methylcarbamoyloxy]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-[(4-methylsulfonylphenyl)methylcarbamoyloxy]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate (PubChem CID 44563638) has the molecular formula C45H50N6O10S and a molecular weight of 866.99 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-[(4-methylsulfonylphenyl)methylcarbamoyloxy]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-[(4-methylsulfonylphenyl)methylcarbamoyloxy]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
PubChem CID44563638
Molecular FormulaC45H50N6O10S
Molecular Weight866.99 g/mol
Exact Mass866.33
IUPAC Namebenzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[(4-methylsulfonylphenyl)methylcarbamoyloxy]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
SMILESCS(=O)(=O)c1ccc(CNC(=O)O[C@@H]2C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)c3nc4ccccc4o3)N(C(=O)[C@@H](CCc3ccccc3)NC(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C45H50N6O10S/c1-62(57,58)34-22-19-31(20-23-34)27-47-44(55)60-33-26-38(41(53)48-36(17-10-11-25-46)40(52)42-49-35-16-8-9-18-39(35)61-42)51(28-33)43(54)37(24-21-30-12-4-2-5-13-30)50-45(56)59-29-32-14-6-3-7-15-32/h2-9,12-16,18-20,22-23,33,36-38H,10-11,17,21,24-29,46H2,1H3,(H,47,55)(H,48,53)(H,50,56)/t33-,36+,37-,38+/m1/s1
InChIKeyWGECDQPZAHBMBX-FJWQMDKSSA-N
XLogP4.85
TPSA229.33 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.99
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-[(4-methylsulfonylphenyl)methylcarbamoyloxy]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-[(4-methylsulfonylphenyl)methylcarbamoyloxy]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-[(4-methylsulfonylphenyl)methylcarbamoyloxy]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate (CID 44563638) is benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-4-[(4-methylsulfonylphenyl)methylcarbamoyloxy]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-[(4-methylsulfonylphenyl)methylcarbamoyloxy]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-[(4-methylsulfonylphenyl)methylcarbamoyloxy]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate is CS(=O)(=O)c1ccc(CNC(=O)O[C@@H]2C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)c3nc4ccccc4o3)N(C(=O)[C@@H](CCc3ccccc3)NC(=O)OCc3ccccc3)C2)cc1.
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-[(4-methylsulfonylphenyl)methylcarbamoyloxy]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate?
The InChIKey is WGECDQPZAHBMBX-FJWQMDKSSA-N. The full InChI is InChI=1S/C45H50N6O10S/c1-62(57,58)34-22-19-31(20-23-34)27-47-44(55)60-33-26-38(41(53)48-36(17-10-11-25-46)40(52)42-49-35-16-8-9-18-39(35)61-42)51(28-33)43(54)37(24-21-30-12-4-2-5-13-30)50-45(56)59-29-32-14-6-3-7-15-32/h2-9,12-16,18-20,22-23,33,36-38H,10-11,17,21,24-29,46H2,1H3,(H,47,55)(H,48,53)(H,50,56)/t33-,36+,37-,38+/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-[(4-methylsulfonylphenyl)methylcarbamoyloxy]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-[(4-methylsulfonylphenyl)methylcarbamoyloxy]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate has a molecular weight of 866.99 g/mol, XLogP of 4.85, 19 rotatable bonds, 4 hydrogen bond donors, and 12 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-[(4-methylsulfonylphenyl)methylcarbamoyloxy]pyrrolidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 44563638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).