(4S)-7-chloro-N-[[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-[(E,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

C42H53ClN4O6S — CID 158994144

About (4S)-7-chloro-N-[[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-[(E,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

(4S)-7-chloro-N-[[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-[(E,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (PubChem CID 158994144) has the molecular formula C42H53ClN4O6S and a molecular weight of 777.43 g/mol. Its IUPAC name is (4S)-7-chloro-N-[[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-[(E,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide.

Molecular Properties

• Compound Name: (4S)-7-chloro-N-[[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-[(E,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• PubChem CID: 158994144
• Molecular Formula: C42H53ClN4O6S
• Molecular Weight: 777.43 g/mol
• Exact Mass: 776.34
• IUPAC Name: (4S)-7-chloro-N-[[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-[(E,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• SMILES: C=C[C@H](OC)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)N=[S@](=O)(CC(=O)c3cn(C)nc3OC)C[C@@H](C)C/C=C/C)cc21
• InChI: InChI=1S/C42H53ClN4O6S/c1-7-9-11-28(3)24-54(50,25-37(48)34-23-46(4)44-41(34)52-6)45-40(49)30-14-18-39-36(21-30)47(22-31-13-16-33(31)38(8-2)51-5)26-42(27-53-39)19-10-12-29-20-32(43)15-17-35(29)42/h7-9,14-15,17-18,20-21,23,28,31,33,38H,2,10-13,16,19,22,24-27H2,1,3-6H3/b9-7+/t28-,31-,33+,38-,42-,54+/m0/s1
• InChIKey: GQJVWTOIXHDHMJ-HPYIPKAZSA-N
• XLogP: 7.88
• TPSA: 112.32 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.43
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-7-chloro-N-[[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-[(E,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The IUPAC name of (4S)-7-chloro-N-[[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-[(E,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (CID 158994144) is (4S)-7-chloro-N-[[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-[(E,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide.

What is the SMILES notation for (4S)-7-chloro-N-[[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-[(E,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The canonical SMILES for (4S)-7-chloro-N-[[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-[(E,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is C=C[C@H](OC)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)N=[S@](=O)(CC(=O)c3cn(C)nc3OC)C[C@@H](C)C/C=C/C)cc21.

What is the InChIKey of (4S)-7-chloro-N-[[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-[(E,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The InChIKey is GQJVWTOIXHDHMJ-HPYIPKAZSA-N. The full InChI is InChI=1S/C42H53ClN4O6S/c1-7-9-11-28(3)24-54(50,25-37(48)34-23-46(4)44-41(34)52-6)45-40(49)30-14-18-39-36(21-30)47(22-31-13-16-33(31)38(8-2)51-5)26-42(27-53-39)19-10-12-29-20-32(43)15-17-35(29)42/h7-9,14-15,17-18,20-21,23,28,31,33,38H,2,10-13,16,19,22,24-27H2,1,3-6H3/b9-7+/t28-,31-,33+,38-,42-,54+/m0/s1.

What are the key properties of (4S)-7-chloro-N-[[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-[(E,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

(4S)-7-chloro-N-[[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-[(E,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide has a molecular weight of 777.43 g/mol, XLogP of 7.88, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-chloro-N-[[2-(3-methoxy-1-methylpyrazol-4-yl)-2-oxoethyl]-[(E,2S)-2-methylhex-4-enyl]-oxo-λ6-sulfanylidene]-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is sourced from PubChem (CID 158994144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).