5-[S-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-(oxan-2-yloxy)prop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-N-(2-methyl-2-prop-2-enoxypropanoyl)sulfonimidoyl]-1,3-dimethylpyrazole-4-carboxamide

C44H56ClN5O7S — CID 168833092

About 5-[S-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-(oxan-2-yloxy)prop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-N-(2-methyl-2-prop-2-enoxypropanoyl)sulfonimidoyl]-1,3-dimethylpyrazole-4-carboxamide

5-[S-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-(oxan-2-yloxy)prop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-N-(2-methyl-2-prop-2-enoxypropanoyl)sulfonimidoyl]-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 168833092) has the molecular formula C44H56ClN5O7S and a molecular weight of 834.48 g/mol. Its IUPAC name is 5-[S-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-(oxan-2-yloxy)prop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-N-(2-methyl-2-prop-2-enoxypropanoyl)sulfonimidoyl]-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-[S-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-(oxan-2-yloxy)prop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-N-(2-methyl-2-prop-2-enoxypropanoyl)sulfonimidoyl]-1,3-dimethylpyrazole-4-carboxamide
• PubChem CID: 168833092
• Molecular Formula: C44H56ClN5O7S
• Molecular Weight: 834.48 g/mol
• Exact Mass: 833.36
• IUPAC Name: 5-[S-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-(oxan-2-yloxy)prop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-N-(2-methyl-2-prop-2-enoxypropanoyl)sulfonimidoyl]-1,3-dimethylpyrazole-4-carboxamide
• SMILES: C=CCOC(C)(C)C(=O)N=S(=O)(c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H](C=C)OC1CCCCO1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2)c1c(C(N)=O)c(C)nn1C
• InChI: InChI=1S/C44H56ClN5O7S/c1-7-21-56-43(4,5)42(52)48-58(53,41-39(40(46)51)28(3)47-49(41)6)32-16-19-37-35(24-32)50(25-30-14-17-33(30)36(8-2)57-38-13-9-10-22-54-38)26-44(27-55-37)20-11-12-29-23-31(45)15-18-34(29)44/h7-8,15-16,18-19,23-24,30,33,36,38H,1-2,9-14,17,20-22,25-27H2,3-6H3,(H2,46,51)/t30-,33+,36-,38?,44-,58?/m0/s1
• InChIKey: VXVRHSFDIIGZSY-ZCHCWCLESA-N
• XLogP: 7.47
• TPSA: 147.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.48
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[S-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-(oxan-2-yloxy)prop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-N-(2-methyl-2-prop-2-enoxypropanoyl)sulfonimidoyl]-1,3-dimethylpyrazole-4-carboxamide?

The IUPAC name of 5-[S-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-(oxan-2-yloxy)prop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-N-(2-methyl-2-prop-2-enoxypropanoyl)sulfonimidoyl]-1,3-dimethylpyrazole-4-carboxamide (CID 168833092) is 5-[S-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-(oxan-2-yloxy)prop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-N-(2-methyl-2-prop-2-enoxypropanoyl)sulfonimidoyl]-1,3-dimethylpyrazole-4-carboxamide.

What is the SMILES notation for 5-[S-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-(oxan-2-yloxy)prop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-N-(2-methyl-2-prop-2-enoxypropanoyl)sulfonimidoyl]-1,3-dimethylpyrazole-4-carboxamide?

The canonical SMILES for 5-[S-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-(oxan-2-yloxy)prop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-N-(2-methyl-2-prop-2-enoxypropanoyl)sulfonimidoyl]-1,3-dimethylpyrazole-4-carboxamide is C=CCOC(C)(C)C(=O)N=S(=O)(c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H](C=C)OC1CCCCO1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2)c1c(C(N)=O)c(C)nn1C.

What is the InChIKey of 5-[S-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-(oxan-2-yloxy)prop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-N-(2-methyl-2-prop-2-enoxypropanoyl)sulfonimidoyl]-1,3-dimethylpyrazole-4-carboxamide?

The InChIKey is VXVRHSFDIIGZSY-ZCHCWCLESA-N. The full InChI is InChI=1S/C44H56ClN5O7S/c1-7-21-56-43(4,5)42(52)48-58(53,41-39(40(46)51)28(3)47-49(41)6)32-16-19-37-35(24-32)50(25-30-14-17-33(30)36(8-2)57-38-13-9-10-22-54-38)26-44(27-55-37)20-11-12-29-23-31(45)15-18-34(29)44/h7-8,15-16,18-19,23-24,30,33,36,38H,1-2,9-14,17,20-22,25-27H2,3-6H3,(H2,46,51)/t30-,33+,36-,38?,44-,58?/m0/s1.

What are the key properties of 5-[S-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-(oxan-2-yloxy)prop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-N-(2-methyl-2-prop-2-enoxypropanoyl)sulfonimidoyl]-1,3-dimethylpyrazole-4-carboxamide?

5-[S-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-(oxan-2-yloxy)prop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-N-(2-methyl-2-prop-2-enoxypropanoyl)sulfonimidoyl]-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 834.48 g/mol, XLogP of 7.47, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[S-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-(oxan-2-yloxy)prop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-N-(2-methyl-2-prop-2-enoxypropanoyl)sulfonimidoyl]-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 168833092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).