methyl (2R)-3-amino-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-hydroxypropanoate

C46H55ClN2O5Si — CID 156622618

About methyl (2R)-3-amino-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-hydroxypropanoate

methyl (2R)-3-amino-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-hydroxypropanoate (PubChem CID 156622618) has the molecular formula C46H55ClN2O5Si and a molecular weight of 779.49 g/mol. Its IUPAC name is methyl (2R)-3-amino-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-hydroxypropanoate.

Molecular Properties

• Compound Name: methyl (2R)-3-amino-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-hydroxypropanoate
• PubChem CID: 156622618
• Molecular Formula: C46H55ClN2O5Si
• Molecular Weight: 779.49 g/mol
• Exact Mass: 778.36
• IUPAC Name: methyl (2R)-3-amino-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-hydroxypropanoate
• SMILES: C=C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc([C@@](O)(CN)C(=O)OC)cc21
• InChI: InChI=1S/C46H55ClN2O5Si/c1-6-41(54-55(44(2,3)4,36-15-9-7-10-16-36)37-17-11-8-12-18-37)38-22-19-33(38)28-49-30-45(25-13-14-32-26-35(47)21-23-39(32)45)31-53-42-24-20-34(27-40(42)49)46(51,29-48)43(50)52-5/h6-12,15-18,20-21,23-24,26-27,33,38,41,51H,1,13-14,19,22,25,28-31,48H2,2-5H3/t33-,38+,41-,45-,46-/m0/s1
• InChIKey: VJAVVVOTKVSLMW-YHGOVOEKSA-N
• XLogP: 7.29
• TPSA: 94.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.49
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-amino-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-hydroxypropanoate?

The IUPAC name of methyl (2R)-3-amino-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-hydroxypropanoate (CID 156622618) is methyl (2R)-3-amino-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-hydroxypropanoate.

What is the SMILES notation for methyl (2R)-3-amino-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-hydroxypropanoate?

The canonical SMILES for methyl (2R)-3-amino-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-hydroxypropanoate is C=C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc([C@@](O)(CN)C(=O)OC)cc21.

What is the InChIKey of methyl (2R)-3-amino-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-hydroxypropanoate?

The InChIKey is VJAVVVOTKVSLMW-YHGOVOEKSA-N. The full InChI is InChI=1S/C46H55ClN2O5Si/c1-6-41(54-55(44(2,3)4,36-15-9-7-10-16-36)37-17-11-8-12-18-37)38-22-19-33(38)28-49-30-45(25-13-14-32-26-35(47)21-23-39(32)45)31-53-42-24-20-34(27-40(42)49)46(51,29-48)43(50)52-5/h6-12,15-18,20-21,23-24,26-27,33,38,41,51H,1,13-14,19,22,25,28-31,48H2,2-5H3/t33-,38+,41-,45-,46-/m0/s1.

What are the key properties of methyl (2R)-3-amino-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-hydroxypropanoate?

methyl (2R)-3-amino-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-hydroxypropanoate has a molecular weight of 779.49 g/mol, XLogP of 7.29, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-3-amino-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-hydroxypropanoate is sourced from PubChem (CID 156622618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).