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-hydroxypropanoic acid

C45H53ClN2O5Si — CID 172858541

About 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-hydroxypropanoic acid

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-hydroxypropanoic acid (PubChem CID 172858541) has the molecular formula C45H53ClN2O5Si and a molecular weight of 765.47 g/mol. Its IUPAC name is 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-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 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-hydroxypropanoic acid
• PubChem CID: 172858541
• Molecular Formula: C45H53ClN2O5Si
• Molecular Weight: 765.47 g/mol
• Exact Mass: 764.34
• IUPAC Name: 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-hydroxypropanoic acid
• 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)O)cc21
• InChI: InChI=1S/C45H53ClN2O5Si/c1-5-40(53-54(43(2,3)4,35-14-8-6-9-15-35)36-16-10-7-11-17-36)37-21-18-32(37)27-48-29-44(24-12-13-31-25-34(46)20-22-38(31)44)30-52-41-23-19-33(26-39(41)48)45(51,28-47)42(49)50/h5-11,14-17,19-20,22-23,25-26,32,37,40,51H,1,12-13,18,21,24,27-30,47H2,2-4H3,(H,49,50)/t32-,37+,40-,44-,45?/m0/s1
• InChIKey: ZASNXVXGNPZJTB-CJOKQQIVSA-N
• XLogP: 7.20
• TPSA: 105.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.47
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 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-hydroxypropanoic acid?

The IUPAC name of 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-hydroxypropanoic acid (CID 172858541) is 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-hydroxypropanoic acid.

What is the SMILES notation for 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-hydroxypropanoic acid?

The canonical SMILES for 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-hydroxypropanoic acid 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)O)cc21.

What is the InChIKey of 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-hydroxypropanoic acid?

The InChIKey is ZASNXVXGNPZJTB-CJOKQQIVSA-N. The full InChI is InChI=1S/C45H53ClN2O5Si/c1-5-40(53-54(43(2,3)4,35-14-8-6-9-15-35)36-16-10-7-11-17-36)37-21-18-32(37)27-48-29-44(24-12-13-31-25-34(46)20-22-38(31)44)30-52-41-23-19-33(26-39(41)48)45(51,28-47)42(49)50/h5-11,14-17,19-20,22-23,25-26,32,37,40,51H,1,12-13,18,21,24,27-30,47H2,2-4H3,(H,49,50)/t32-,37+,40-,44-,45?/m0/s1.

What are the key properties of 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-hydroxypropanoic acid?

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-hydroxypropanoic acid has a molecular weight of 765.47 g/mol, XLogP of 7.20, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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-hydroxypropanoic acid is sourced from PubChem (CID 172858541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).