methyl (2S)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate;methyl (2R)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate

C102H128Cl2N6O14S2Si2 — CID 160661434

About methyl (2S)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate;methyl (2R)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate

methyl (2S)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate;methyl (2R)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate (PubChem CID 160661434) has the molecular formula C102H128Cl2N6O14S2Si2 and a molecular weight of 1853.39 g/mol. Its IUPAC name is methyl (2S)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate;methyl (2R)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate;methyl (2R)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate
• PubChem CID: 160661434
• Molecular Formula: C102H128Cl2N6O14S2Si2
• Molecular Weight: 1853.39 g/mol
• Exact Mass: 1850.78
• IUPAC Name: methyl (2S)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate;methyl (2R)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate
• SMILES: C=CCCCN(C[C@@](O)(C(=O)OC)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H](C=C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@]1(CCCc3cc(Cl)ccc31)CO2)S(N)(=O)=O.C=CCCCN(C[C@](O)(C(=O)OC)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H](C=C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@]1(CCCc3cc(Cl)ccc31)CO2)S(N)(=O)=O
• InChI: InChI=1S/2C51H64ClN3O7SSi/c2*1-7-9-16-30-55(63(53,58)59)35-51(57,48(56)60-6)39-24-28-47-45(32-39)54(34-50(36-61-47)29-17-18-37-31-40(52)25-27-44(37)50)33-38-23-26-43(38)46(8-2)62-64(49(3,4)5,41-19-12-10-13-20-41)42-21-14-11-15-22-42/h2*7-8,10-15,19-22,24-25,27-28,31-32,38,43,46,57H,1-2,9,16-18,23,26,29-30,33-36H2,3-6H3,(H2,53,58,59)/t38-,43+,46-,50-,51+;38-,43+,46-,50-,51-/m00/s1
• InChIKey: RLSKDKGJNSFOKX-JDKXWMDUSA-N
• XLogP: 15.61
• TPSA: 263.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1853.39
LogP ≤ 5	15.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate;methyl (2R)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate?

The IUPAC name of methyl (2S)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate;methyl (2R)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate (CID 160661434) is methyl (2S)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate;methyl (2R)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate;methyl (2R)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate?

The canonical SMILES for methyl (2S)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate;methyl (2R)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate is C=CCCCN(C[C@@](O)(C(=O)OC)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H](C=C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@]1(CCCc3cc(Cl)ccc31)CO2)S(N)(=O)=O.C=CCCCN(C[C@](O)(C(=O)OC)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H](C=C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@]1(CCCc3cc(Cl)ccc31)CO2)S(N)(=O)=O.

What is the InChIKey of methyl (2S)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate;methyl (2R)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate?

The InChIKey is RLSKDKGJNSFOKX-JDKXWMDUSA-N. The full InChI is InChI=1S/2C51H64ClN3O7SSi/c2*1-7-9-16-30-55(63(53,58)59)35-51(57,48(56)60-6)39-24-28-47-45(32-39)54(34-50(36-61-47)29-17-18-37-31-40(52)25-27-44(37)50)33-38-23-26-43(38)46(8-2)62-64(49(3,4)5,41-19-12-10-13-20-41)42-21-14-11-15-22-42/h2*7-8,10-15,19-22,24-25,27-28,31-32,38,43,46,57H,1-2,9,16-18,23,26,29-30,33-36H2,3-6H3,(H2,53,58,59)/t38-,43+,46-,50-,51+;38-,43+,46-,50-,51-/m00/s1.

What are the key properties of methyl (2S)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate;methyl (2R)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate?

methyl (2S)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate;methyl (2R)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate has a molecular weight of 1853.39 g/mol, XLogP of 15.61, 34 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate;methyl (2R)-2-[(4S)-5'-[[(1R,2R)-2-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxy-3-[pent-4-enyl(sulfamoyl)amino]propanoate is sourced from PubChem (CID 160661434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).