4-O-tert-butyl 1-O-methyl (2S)-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(2S,4R)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxybutanedioate

C45H63ClN2O9 — CID 156622470

About 4-O-tert-butyl 1-O-methyl (2S)-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(2S,4R)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxybutanedioate

4-O-tert-butyl 1-O-methyl (2S)-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(2S,4R)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxybutanedioate (PubChem CID 156622470) has the molecular formula C45H63ClN2O9 and a molecular weight of 811.46 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl (2S)-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(2S,4R)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxybutanedioate.

Molecular Properties

• Compound Name: 4-O-tert-butyl 1-O-methyl (2S)-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(2S,4R)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxybutanedioate
• PubChem CID: 156622470
• Molecular Formula: C45H63ClN2O9
• Molecular Weight: 811.46 g/mol
• Exact Mass: 810.42
• IUPAC Name: 4-O-tert-butyl 1-O-methyl (2S)-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(2S,4R)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxybutanedioate
• SMILES: COC(=O)[C@](O)(CC(=O)OC(C)(C)C)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@@H]1C[C@H](CCN(C)C(=O)OC(C)(C)C)CCO1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C45H63ClN2O9/c1-42(2,3)56-39(49)25-45(52,40(50)53-8)32-12-16-37-36(24-32)48(27-44(28-55-37)19-9-10-30-23-33(46)13-15-35(30)44)26-31-11-14-34(31)38-22-29(18-21-54-38)17-20-47(7)41(51)57-43(4,5)6/h12-13,15-16,23-24,29,31,34,38,52H,9-11,14,17-22,25-28H2,1-8H3/t29-,31+,34-,38+,44+,45+/m1/s1
• InChIKey: AYWXMWITNQLJRF-MXKBAFQASA-N
• XLogP: 7.98
• TPSA: 124.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.46
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl (2S)-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(2S,4R)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxybutanedioate?

The IUPAC name of 4-O-tert-butyl 1-O-methyl (2S)-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(2S,4R)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxybutanedioate (CID 156622470) is 4-O-tert-butyl 1-O-methyl (2S)-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(2S,4R)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxybutanedioate.

What is the SMILES notation for 4-O-tert-butyl 1-O-methyl (2S)-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(2S,4R)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxybutanedioate?

The canonical SMILES for 4-O-tert-butyl 1-O-methyl (2S)-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(2S,4R)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxybutanedioate is COC(=O)[C@](O)(CC(=O)OC(C)(C)C)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@@H]1C[C@H](CCN(C)C(=O)OC(C)(C)C)CCO1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.

What is the InChIKey of 4-O-tert-butyl 1-O-methyl (2S)-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(2S,4R)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxybutanedioate?

The InChIKey is AYWXMWITNQLJRF-MXKBAFQASA-N. The full InChI is InChI=1S/C45H63ClN2O9/c1-42(2,3)56-39(49)25-45(52,40(50)53-8)32-12-16-37-36(24-32)48(27-44(28-55-37)19-9-10-30-23-33(46)13-15-35(30)44)26-31-11-14-34(31)38-22-29(18-21-54-38)17-20-47(7)41(51)57-43(4,5)6/h12-13,15-16,23-24,29,31,34,38,52H,9-11,14,17-22,25-28H2,1-8H3/t29-,31+,34-,38+,44+,45+/m1/s1.

What are the key properties of 4-O-tert-butyl 1-O-methyl (2S)-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(2S,4R)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxybutanedioate?

4-O-tert-butyl 1-O-methyl (2S)-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(2S,4R)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxybutanedioate has a molecular weight of 811.46 g/mol, XLogP of 7.98, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-tert-butyl 1-O-methyl (2S)-2-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(2S,4R)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]oxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-hydroxybutanedioate is sourced from PubChem (CID 156622470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).