tert-butyl N-[(5S)-6-(1,3-benzoxazol-2-yl)-5-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-5-phenylpent-4-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate

C42H50ClN5O9S — CID 91116180

About tert-butyl N-[(5S)-6-(1,3-benzoxazol-2-yl)-5-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-5-phenylpent-4-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate

tert-butyl N-[(5S)-6-(1,3-benzoxazol-2-yl)-5-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-5-phenylpent-4-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate (PubChem CID 91116180) has the molecular formula C42H50ClN5O9S and a molecular weight of 836.41 g/mol. Its IUPAC name is tert-butyl N-[(5S)-6-(1,3-benzoxazol-2-yl)-5-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-5-phenylpent-4-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5S)-6-(1,3-benzoxazol-2-yl)-5-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-5-phenylpent-4-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate
• PubChem CID: 91116180
• Molecular Formula: C42H50ClN5O9S
• Molecular Weight: 836.41 g/mol
• Exact Mass: 835.30
• IUPAC Name: tert-butyl N-[(5S)-6-(1,3-benzoxazol-2-yl)-5-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-5-phenylpent-4-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1C(=O)[C@@H](CC=Cc1ccccc1)NS(C)(=O)=O)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C42H50ClN5O9S/c1-42(2,3)57-41(52)44-24-11-10-17-33(37(49)39-46-32-16-8-9-19-36(32)56-39)45-38(50)35-25-31(55-27-29-20-22-30(43)23-21-29)26-48(35)40(51)34(47-58(4,53)54)18-12-15-28-13-6-5-7-14-28/h5-9,12-16,19-23,31,33-35,47H,10-11,17-18,24-27H2,1-4H3,(H,44,52)(H,45,50)/t31-,33+,34-,35+/m1/s1
• InChIKey: FRBJCXYZVKLFBA-QFGDGPJGSA-N
• XLogP: 6.05
• TPSA: 186.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.41
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-6-(1,3-benzoxazol-2-yl)-5-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-5-phenylpent-4-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate?

The IUPAC name of tert-butyl N-[(5S)-6-(1,3-benzoxazol-2-yl)-5-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-5-phenylpent-4-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate (CID 91116180) is tert-butyl N-[(5S)-6-(1,3-benzoxazol-2-yl)-5-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-5-phenylpent-4-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5S)-6-(1,3-benzoxazol-2-yl)-5-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-5-phenylpent-4-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(5S)-6-(1,3-benzoxazol-2-yl)-5-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-5-phenylpent-4-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1C(=O)[C@@H](CC=Cc1ccccc1)NS(C)(=O)=O)C(=O)c1nc2ccccc2o1.

What is the InChIKey of tert-butyl N-[(5S)-6-(1,3-benzoxazol-2-yl)-5-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-5-phenylpent-4-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate?

The InChIKey is FRBJCXYZVKLFBA-QFGDGPJGSA-N. The full InChI is InChI=1S/C42H50ClN5O9S/c1-42(2,3)57-41(52)44-24-11-10-17-33(37(49)39-46-32-16-8-9-19-36(32)56-39)45-38(50)35-25-31(55-27-29-20-22-30(43)23-21-29)26-48(35)40(51)34(47-58(4,53)54)18-12-15-28-13-6-5-7-14-28/h5-9,12-16,19-23,31,33-35,47H,10-11,17-18,24-27H2,1-4H3,(H,44,52)(H,45,50)/t31-,33+,34-,35+/m1/s1.

What are the key properties of tert-butyl N-[(5S)-6-(1,3-benzoxazol-2-yl)-5-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-5-phenylpent-4-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate?

tert-butyl N-[(5S)-6-(1,3-benzoxazol-2-yl)-5-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-5-phenylpent-4-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate has a molecular weight of 836.41 g/mol, XLogP of 6.05, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5S)-6-(1,3-benzoxazol-2-yl)-5-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-5-phenylpent-4-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 91116180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).