tert-butyl N-[(5S)-6-(1,3-benzoxazol-2-yl)-5-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxyhexyl]carbamate

C48H56ClN5O9 — CID 59013314

About tert-butyl N-[(5S)-6-(1,3-benzoxazol-2-yl)-5-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxyhexyl]carbamate

tert-butyl N-[(5S)-6-(1,3-benzoxazol-2-yl)-5-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxyhexyl]carbamate (PubChem CID 59013314) has the molecular formula C48H56ClN5O9 and a molecular weight of 882.46 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)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxyhexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5S)-6-(1,3-benzoxazol-2-yl)-5-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxyhexyl]carbamate
• PubChem CID: 59013314
• Molecular Formula: C48H56ClN5O9
• Molecular Weight: 882.46 g/mol
• Exact Mass: 881.38
• IUPAC Name: tert-butyl N-[(5S)-6-(1,3-benzoxazol-2-yl)-5-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxyhexyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(O)c1nc2ccccc2o1
• InChI: InChI=1S/C48H56ClN5O9/c1-48(2,3)63-46(58)50-27-13-12-19-38(42(55)44-52-37-18-10-11-20-41(37)62-44)51-43(56)40-28-36(60-30-34-21-24-35(49)25-22-34)29-54(40)45(57)39(26-23-32-14-6-4-7-15-32)53-47(59)61-31-33-16-8-5-9-17-33/h4-11,14-18,20-22,24-25,36,38-40,42,55H,12-13,19,23,26-31H2,1-3H3,(H,50,58)(H,51,56)(H,53,59)/t36-,38+,39-,40+,42?/m1/s1
• InChIKey: OEZVUIWXPGGLJA-QQHFYYSVSA-N
• XLogP: 7.81
• TPSA: 181.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.46
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	4
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)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxyhexyl]carbamate?

The IUPAC name of tert-butyl N-[(5S)-6-(1,3-benzoxazol-2-yl)-5-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxyhexyl]carbamate (CID 59013314) is tert-butyl N-[(5S)-6-(1,3-benzoxazol-2-yl)-5-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxyhexyl]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)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxyhexyl]carbamate?

The canonical SMILES for tert-butyl N-[(5S)-6-(1,3-benzoxazol-2-yl)-5-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxyhexyl]carbamate is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)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)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxyhexyl]carbamate?

The InChIKey is OEZVUIWXPGGLJA-QQHFYYSVSA-N. The full InChI is InChI=1S/C48H56ClN5O9/c1-48(2,3)63-46(58)50-27-13-12-19-38(42(55)44-52-37-18-10-11-20-41(37)62-44)51-43(56)40-28-36(60-30-34-21-24-35(49)25-22-34)29-54(40)45(57)39(26-23-32-14-6-4-7-15-32)53-47(59)61-31-33-16-8-5-9-17-33/h4-11,14-18,20-22,24-25,36,38-40,42,55H,12-13,19,23,26-31H2,1-3H3,(H,50,58)(H,51,56)(H,53,59)/t36-,38+,39-,40+,42?/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)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxyhexyl]carbamate?

tert-butyl N-[(5S)-6-(1,3-benzoxazol-2-yl)-5-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxyhexyl]carbamate has a molecular weight of 882.46 g/mol, XLogP of 7.81, 19 rotatable bonds, 4 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)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxyhexyl]carbamate is sourced from PubChem (CID 59013314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).