tert-butyl N-[1-[[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonylcarbamoyl]cyclobutyl]-N-prop-2-enylcarbamate

C39H50ClN3O7S — CID 146545255

About tert-butyl N-[1-[[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonylcarbamoyl]cyclobutyl]-N-prop-2-enylcarbamate

tert-butyl N-[1-[[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonylcarbamoyl]cyclobutyl]-N-prop-2-enylcarbamate (PubChem CID 146545255) has the molecular formula C39H50ClN3O7S and a molecular weight of 740.36 g/mol. Its IUPAC name is tert-butyl N-[1-[[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonylcarbamoyl]cyclobutyl]-N-prop-2-enylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonylcarbamoyl]cyclobutyl]-N-prop-2-enylcarbamate
• PubChem CID: 146545255
• Molecular Formula: C39H50ClN3O7S
• Molecular Weight: 740.36 g/mol
• Exact Mass: 739.31
• IUPAC Name: tert-butyl N-[1-[[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonylcarbamoyl]cyclobutyl]-N-prop-2-enylcarbamate
• SMILES: C=CCN(C(=O)OC(C)(C)C)C1(C(=O)NS(=O)(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](O)C=C)C[C@@]2(CCCc4cc(Cl)ccc42)CO3)CCC1
• InChI: InChI=1S/C39H50ClN3O7S/c1-6-20-43(36(46)50-37(3,4)5)39(18-9-19-39)35(45)41-51(47,48)29-13-16-34-32(22-29)42(23-27-11-14-30(27)33(44)7-2)24-38(25-49-34)17-8-10-26-21-28(40)12-15-31(26)38/h6-7,12-13,15-16,21-22,27,30,33,44H,1-2,8-11,14,17-20,23-25H2,3-5H3,(H,41,45)/t27-,30+,33-,38-/m0/s1
• InChIKey: OOHARCRIDHIZOZ-JSOHNGAASA-N
• XLogP: 6.54
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.36
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonylcarbamoyl]cyclobutyl]-N-prop-2-enylcarbamate?

The IUPAC name of tert-butyl N-[1-[[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonylcarbamoyl]cyclobutyl]-N-prop-2-enylcarbamate (CID 146545255) is tert-butyl N-[1-[[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonylcarbamoyl]cyclobutyl]-N-prop-2-enylcarbamate.

What is the SMILES notation for tert-butyl N-[1-[[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonylcarbamoyl]cyclobutyl]-N-prop-2-enylcarbamate?

The canonical SMILES for tert-butyl N-[1-[[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonylcarbamoyl]cyclobutyl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OC(C)(C)C)C1(C(=O)NS(=O)(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](O)C=C)C[C@@]2(CCCc4cc(Cl)ccc42)CO3)CCC1.

What is the InChIKey of tert-butyl N-[1-[[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonylcarbamoyl]cyclobutyl]-N-prop-2-enylcarbamate?

The InChIKey is OOHARCRIDHIZOZ-JSOHNGAASA-N. The full InChI is InChI=1S/C39H50ClN3O7S/c1-6-20-43(36(46)50-37(3,4)5)39(18-9-19-39)35(45)41-51(47,48)29-13-16-34-32(22-29)42(23-27-11-14-30(27)33(44)7-2)24-38(25-49-34)17-8-10-26-21-28(40)12-15-31(26)38/h6-7,12-13,15-16,21-22,27,30,33,44H,1-2,8-11,14,17-20,23-25H2,3-5H3,(H,41,45)/t27-,30+,33-,38-/m0/s1.

What are the key properties of tert-butyl N-[1-[[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonylcarbamoyl]cyclobutyl]-N-prop-2-enylcarbamate?

tert-butyl N-[1-[[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonylcarbamoyl]cyclobutyl]-N-prop-2-enylcarbamate has a molecular weight of 740.36 g/mol, XLogP of 6.54, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonylcarbamoyl]cyclobutyl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 146545255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).