[(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] 4-(benzenesulfonyl)piperazine-1-carboxylate

C47H53N7O10S — CID 59013149

About [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] 4-(benzenesulfonyl)piperazine-1-carboxylate

[(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] 4-(benzenesulfonyl)piperazine-1-carboxylate (PubChem CID 59013149) has the molecular formula C47H53N7O10S and a molecular weight of 908.05 g/mol. Its IUPAC name is [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] 4-(benzenesulfonyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] 4-(benzenesulfonyl)piperazine-1-carboxylate
• PubChem CID: 59013149
• Molecular Formula: C47H53N7O10S
• Molecular Weight: 908.05 g/mol
• Exact Mass: 907.36
• IUPAC Name: [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] 4-(benzenesulfonyl)piperazine-1-carboxylate
• SMILES: NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C47H53N7O10S/c48-25-13-12-21-38(42(55)44-50-37-20-10-11-22-41(37)64-44)49-43(56)40-30-35(63-47(59)52-26-28-53(29-27-52)65(60,61)36-18-8-3-9-19-36)31-54(40)45(57)39(24-23-33-14-4-1-5-15-33)51-46(58)62-32-34-16-6-2-7-17-34/h1-11,14-20,22,35,38-40H,12-13,21,23-32,48H2,(H,49,56)(H,51,58)/t35-,38+,39-,40+/m1/s1
• InChIKey: FQQPCGDIHYXVTK-FYBFYVJPSA-N
• XLogP: 4.66
• TPSA: 223.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.05
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] 4-(benzenesulfonyl)piperazine-1-carboxylate?

The IUPAC name of [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] 4-(benzenesulfonyl)piperazine-1-carboxylate (CID 59013149) is [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] 4-(benzenesulfonyl)piperazine-1-carboxylate.

What is the SMILES notation for [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] 4-(benzenesulfonyl)piperazine-1-carboxylate?

The canonical SMILES for [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] 4-(benzenesulfonyl)piperazine-1-carboxylate is NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1.

What is the InChIKey of [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] 4-(benzenesulfonyl)piperazine-1-carboxylate?

The InChIKey is FQQPCGDIHYXVTK-FYBFYVJPSA-N. The full InChI is InChI=1S/C47H53N7O10S/c48-25-13-12-21-38(42(55)44-50-37-20-10-11-22-41(37)64-44)49-43(56)40-30-35(63-47(59)52-26-28-53(29-27-52)65(60,61)36-18-8-3-9-19-36)31-54(40)45(57)39(24-23-33-14-4-1-5-15-33)51-46(58)62-32-34-16-6-2-7-17-34/h1-11,14-20,22,35,38-40H,12-13,21,23-32,48H2,(H,49,56)(H,51,58)/t35-,38+,39-,40+/m1/s1.

What are the key properties of [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] 4-(benzenesulfonyl)piperazine-1-carboxylate?

[(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] 4-(benzenesulfonyl)piperazine-1-carboxylate has a molecular weight of 908.05 g/mol, XLogP of 4.66, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] 4-(benzenesulfonyl)piperazine-1-carboxylate is sourced from PubChem (CID 59013149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).