N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;methane

C88H110Cl2N6O12S2 — CID 158766800

About N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;methane

N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;methane (PubChem CID 158766800) has the molecular formula C88H110Cl2N6O12S2 and a molecular weight of 1578.92 g/mol. Its IUPAC name is N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;methane.

Molecular Properties

• Compound Name: N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;methane
• PubChem CID: 158766800
• Molecular Formula: C88H110Cl2N6O12S2
• Molecular Weight: 1578.92 g/mol
• Exact Mass: 1576.70
• IUPAC Name: N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;methane
• SMILES: C.C.CCCC(CC(=O)[C@@H]1C[C@]2(CC(c3cccc(Cl)c3)=NO2)CN1C(=O)[C@H](Cc1csc2ccccc12)NC(=O)CC1CCCCC1)C(=O)C(=O)CC1CC1.CCC[C@@H](CC(=O)[C@@H]1C[C@]2(CC(c3cccc(Cl)c3)=NO2)CN1C(=O)[C@H](Cc1csc2ccccc12)NC(=O)CC1CCCCC1)C(O)C(=O)CC1CC1
• InChI: InChI=1S/C43H52ClN3O6S.C43H50ClN3O6S.2CH4/c2*1-2-9-30(41(51)38(49)18-28-16-17-28)22-37(48)36-24-43(23-35(46-53-43)29-12-8-13-32(44)20-29)26-47(36)42(52)34(45-40(50)19-27-10-4-3-5-11-27)21-31-25-54-39-15-7-6-14-33(31)39;;/h6-8,12-15,20,25,27-28,30,34,36,41,51H,2-5,9-11,16-19,21-24,26H2,1H3,(H,45,50);6-8,12-15,20,25,27-28,30,34,36H,2-5,9-11,16-19,21-24,26H2,1H3,(H,45,50);2*1H4/t30-,34-,36-,41?,43+;30?,34-,36-,43+;;/m00../s1
• InChIKey: IPJATJCEACFCCM-ZQDOTQNISA-N
• XLogP: 17.12
• TPSA: 247.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1578.92
LogP ≤ 5	17.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;methane?

The IUPAC name of N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;methane (CID 158766800) is N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;methane.

What is the SMILES notation for N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;methane?

The canonical SMILES for N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;methane is C.C.CCCC(CC(=O)[C@@H]1C[C@]2(CC(c3cccc(Cl)c3)=NO2)CN1C(=O)[C@H](Cc1csc2ccccc12)NC(=O)CC1CCCCC1)C(=O)C(=O)CC1CC1.CCC[C@@H](CC(=O)[C@@H]1C[C@]2(CC(c3cccc(Cl)c3)=NO2)CN1C(=O)[C@H](Cc1csc2ccccc12)NC(=O)CC1CCCCC1)C(O)C(=O)CC1CC1.

What is the InChIKey of N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;methane?

The InChIKey is IPJATJCEACFCCM-ZQDOTQNISA-N. The full InChI is InChI=1S/C43H52ClN3O6S.C43H50ClN3O6S.2CH4/c2*1-2-9-30(41(51)38(49)18-28-16-17-28)22-37(48)36-24-43(23-35(46-53-43)29-12-8-13-32(44)20-29)26-47(36)42(52)34(45-40(50)19-27-10-4-3-5-11-27)21-31-25-54-39-15-7-6-14-33(31)39;;/h6-8,12-15,20,25,27-28,30,34,36,41,51H,2-5,9-11,16-19,21-24,26H2,1H3,(H,45,50);6-8,12-15,20,25,27-28,30,34,36H,2-5,9-11,16-19,21-24,26H2,1H3,(H,45,50);2*1H4/t30-,34-,36-,41?,43+;30?,34-,36-,43+;;/m00../s1.

What are the key properties of N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;methane?

N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;methane has a molecular weight of 1578.92 g/mol, XLogP of 17.12, 32 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;methane is sourced from PubChem (CID 158766800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).