tert-butyl N-[N-[7-chloro-5'-[[2-(1-methoxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-(3-methylhex-5-en-2-yl)sulfonimidoyl]carbamate

C40H54ClN3O6S — CID 146261177

About tert-butyl N-[N-[7-chloro-5'-[[2-(1-methoxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-(3-methylhex-5-en-2-yl)sulfonimidoyl]carbamate

tert-butyl N-[N-[7-chloro-5'-[[2-(1-methoxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-(3-methylhex-5-en-2-yl)sulfonimidoyl]carbamate (PubChem CID 146261177) has the molecular formula C40H54ClN3O6S and a molecular weight of 740.41 g/mol. Its IUPAC name is tert-butyl N-[N-[7-chloro-5'-[[2-(1-methoxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-(3-methylhex-5-en-2-yl)sulfonimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[N-[7-chloro-5'-[[2-(1-methoxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-(3-methylhex-5-en-2-yl)sulfonimidoyl]carbamate
• PubChem CID: 146261177
• Molecular Formula: C40H54ClN3O6S
• Molecular Weight: 740.41 g/mol
• Exact Mass: 739.34
• IUPAC Name: tert-butyl N-[N-[7-chloro-5'-[[2-(1-methoxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-(3-methylhex-5-en-2-yl)sulfonimidoyl]carbamate
• SMILES: C=CCC(C)C(C)S(=O)(=NC(=O)c1ccc2c(c1)N(CC1CCC1C(C=C)OC)CC1(CCCc3cc(Cl)ccc31)CO2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C40H54ClN3O6S/c1-9-12-26(3)27(4)51(47,43-38(46)50-39(5,6)7)42-37(45)29-15-19-36-34(22-29)44(23-30-14-17-32(30)35(10-2)48-8)24-40(25-49-36)20-11-13-28-21-31(41)16-18-33(28)40/h9-10,15-16,18-19,21-22,26-27,30,32,35H,1-2,11-14,17,20,23-25H2,3-8H3,(H,42,43,45,46,47)
• InChIKey: YUSAIACHTHIKHL-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.41
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[7-chloro-5'-[[2-(1-methoxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-(3-methylhex-5-en-2-yl)sulfonimidoyl]carbamate?

The IUPAC name of tert-butyl N-[N-[7-chloro-5'-[[2-(1-methoxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-(3-methylhex-5-en-2-yl)sulfonimidoyl]carbamate (CID 146261177) is tert-butyl N-[N-[7-chloro-5'-[[2-(1-methoxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-(3-methylhex-5-en-2-yl)sulfonimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[N-[7-chloro-5'-[[2-(1-methoxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-(3-methylhex-5-en-2-yl)sulfonimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[N-[7-chloro-5'-[[2-(1-methoxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-(3-methylhex-5-en-2-yl)sulfonimidoyl]carbamate is C=CCC(C)C(C)S(=O)(=NC(=O)c1ccc2c(c1)N(CC1CCC1C(C=C)OC)CC1(CCCc3cc(Cl)ccc31)CO2)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[N-[7-chloro-5'-[[2-(1-methoxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-(3-methylhex-5-en-2-yl)sulfonimidoyl]carbamate?

The InChIKey is YUSAIACHTHIKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54ClN3O6S/c1-9-12-26(3)27(4)51(47,43-38(46)50-39(5,6)7)42-37(45)29-15-19-36-34(22-29)44(23-30-14-17-32(30)35(10-2)48-8)24-40(25-49-36)20-11-13-28-21-31(41)16-18-33(28)40/h9-10,15-16,18-19,21-22,26-27,30,32,35H,1-2,11-14,17,20,23-25H2,3-8H3,(H,42,43,45,46,47).

What are the key properties of tert-butyl N-[N-[7-chloro-5'-[[2-(1-methoxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-(3-methylhex-5-en-2-yl)sulfonimidoyl]carbamate?

tert-butyl N-[N-[7-chloro-5'-[[2-(1-methoxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-(3-methylhex-5-en-2-yl)sulfonimidoyl]carbamate has a molecular weight of 740.41 g/mol, XLogP of 8.69, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[N-[7-chloro-5'-[[2-(1-methoxyprop-2-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carbonyl]-S-(3-methylhex-5-en-2-yl)sulfonimidoyl]carbamate is sourced from PubChem (CID 146261177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).