tert-butyl N-[(2R)-1-[(2S)-2-[[8-amino-7,7-difluoro-6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxodecan-5-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

C34H53F2N5O8 — CID 70365149

About tert-butyl N-[(2R)-1-[(2S)-2-[[8-amino-7,7-difluoro-6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxodecan-5-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(2S)-2-[[8-amino-7,7-difluoro-6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxodecan-5-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 70365149) has the molecular formula C34H53F2N5O8 and a molecular weight of 697.82 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(2S)-2-[[8-amino-7,7-difluoro-6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxodecan-5-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[(2S)-2-[[8-amino-7,7-difluoro-6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxodecan-5-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 70365149
• Molecular Formula: C34H53F2N5O8
• Molecular Weight: 697.82 g/mol
• Exact Mass: 697.39
• IUPAC Name: tert-butyl N-[(2R)-1-[(2S)-2-[[8-amino-7,7-difluoro-6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxodecan-5-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CC(=O)C(N)C(F)(F)C(O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C34H53F2N5O8/c1-21(42)26(37)34(35,36)27(43)23(16-11-12-18-38-30(46)48-32(2,3)4)39-28(44)25-17-13-19-41(25)29(45)24(20-22-14-9-8-10-15-22)40-31(47)49-33(5,6)7/h8-10,14-15,23-27,43H,11-13,16-20,37H2,1-7H3,(H,38,46)(H,39,44)(H,40,47)/t23?,24-,25+,26?,27?/m1/s1
• InChIKey: ZMDXRLLFLMHPFL-UROKXXKISA-N
• XLogP: 3.21
• TPSA: 189.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.82
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[(2R)-1-[(2S)-2-[[8-amino-7,7-difluoro-6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxodecan-5-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[(2S)-2-[[8-amino-7,7-difluoro-6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxodecan-5-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 70365149) is tert-butyl N-[(2R)-1-[(2S)-2-[[8-amino-7,7-difluoro-6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxodecan-5-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[(2S)-2-[[8-amino-7,7-difluoro-6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxodecan-5-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[(2S)-2-[[8-amino-7,7-difluoro-6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxodecan-5-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(=O)C(N)C(F)(F)C(O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2R)-1-[(2S)-2-[[8-amino-7,7-difluoro-6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxodecan-5-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is ZMDXRLLFLMHPFL-UROKXXKISA-N. The full InChI is InChI=1S/C34H53F2N5O8/c1-21(42)26(37)34(35,36)27(43)23(16-11-12-18-38-30(46)48-32(2,3)4)39-28(44)25-17-13-19-41(25)29(45)24(20-22-14-9-8-10-15-22)40-31(47)49-33(5,6)7/h8-10,14-15,23-27,43H,11-13,16-20,37H2,1-7H3,(H,38,46)(H,39,44)(H,40,47)/t23?,24-,25+,26?,27?/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-[(2S)-2-[[8-amino-7,7-difluoro-6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxodecan-5-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[(2S)-2-[[8-amino-7,7-difluoro-6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxodecan-5-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 697.82 g/mol, XLogP of 3.21, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[(2S)-2-[[8-amino-7,7-difluoro-6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxodecan-5-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 70365149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).