(5S,8S,10aR)-N-[(2S)-1-(benzhydrylamino)-1,5-dioxohexan-2-yl]-3-[2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;sulfane

C52H65N7O8S — CID 167594740

About (5S,8S,10aR)-N-[(2S)-1-(benzhydrylamino)-1,5-dioxohexan-2-yl]-3-[2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;sulfane

(5S,8S,10aR)-N-[(2S)-1-(benzhydrylamino)-1,5-dioxohexan-2-yl]-3-[2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;sulfane (PubChem CID 167594740) has the molecular formula C52H65N7O8S and a molecular weight of 948.20 g/mol. Its IUPAC name is (5S,8S,10aR)-N-[(2S)-1-(benzhydrylamino)-1,5-dioxohexan-2-yl]-3-[2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;sulfane.

Molecular Properties

• Compound Name: (5S,8S,10aR)-N-[(2S)-1-(benzhydrylamino)-1,5-dioxohexan-2-yl]-3-[2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;sulfane
• PubChem CID: 167594740
• Molecular Formula: C52H65N7O8S
• Molecular Weight: 948.20 g/mol
• Exact Mass: 947.46
• IUPAC Name: (5S,8S,10aR)-N-[(2S)-1-(benzhydrylamino)-1,5-dioxohexan-2-yl]-3-[2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;sulfane
• SMILES: CC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CC3CCC(Cc4ccc5c(c4)n(C)c(=O)n5[C@H]4CCC(=O)NC4=O)CC3)C[C@H](C)C(=O)N21)C(=O)NC(c1ccccc1)c1ccccc1.S
• InChI: InChI=1S/C52H63N7O8.H2S/c1-32-31-57(46(62)30-35-17-15-34(16-18-35)28-36-19-22-41-44(29-36)56(3)52(67)59(41)43-24-25-45(61)54-50(43)65)27-26-39-20-23-42(58(39)51(32)66)49(64)53-40(21-14-33(2)60)48(63)55-47(37-10-6-4-7-11-37)38-12-8-5-9-13-38;/h4-13,19,22,29,32,34-35,39-40,42-43,47H,14-18,20-21,23-28,30-31H2,1-3H3,(H,53,64)(H,55,63)(H,54,61,65);1H2/t32-,34?,35?,39+,40-,42-,43-;/m0./s1
• InChIKey: IXDXMRBZFWGNKY-IPHHYJBQSA-N
• XLogP: 5.16
• TPSA: 188.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.20
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,8S,10aR)-N-[(2S)-1-(benzhydrylamino)-1,5-dioxohexan-2-yl]-3-[2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;sulfane?

The IUPAC name of (5S,8S,10aR)-N-[(2S)-1-(benzhydrylamino)-1,5-dioxohexan-2-yl]-3-[2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;sulfane (CID 167594740) is (5S,8S,10aR)-N-[(2S)-1-(benzhydrylamino)-1,5-dioxohexan-2-yl]-3-[2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;sulfane.

What is the SMILES notation for (5S,8S,10aR)-N-[(2S)-1-(benzhydrylamino)-1,5-dioxohexan-2-yl]-3-[2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;sulfane?

The canonical SMILES for (5S,8S,10aR)-N-[(2S)-1-(benzhydrylamino)-1,5-dioxohexan-2-yl]-3-[2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;sulfane is CC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CC3CCC(Cc4ccc5c(c4)n(C)c(=O)n5[C@H]4CCC(=O)NC4=O)CC3)C[C@H](C)C(=O)N21)C(=O)NC(c1ccccc1)c1ccccc1.S.

What is the InChIKey of (5S,8S,10aR)-N-[(2S)-1-(benzhydrylamino)-1,5-dioxohexan-2-yl]-3-[2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;sulfane?

The InChIKey is IXDXMRBZFWGNKY-IPHHYJBQSA-N. The full InChI is InChI=1S/C52H63N7O8.H2S/c1-32-31-57(46(62)30-35-17-15-34(16-18-35)28-36-19-22-41-44(29-36)56(3)52(67)59(41)43-24-25-45(61)54-50(43)65)27-26-39-20-23-42(58(39)51(32)66)49(64)53-40(21-14-33(2)60)48(63)55-47(37-10-6-4-7-11-37)38-12-8-5-9-13-38;/h4-13,19,22,29,32,34-35,39-40,42-43,47H,14-18,20-21,23-28,30-31H2,1-3H3,(H,53,64)(H,55,63)(H,54,61,65);1H2/t32-,34?,35?,39+,40-,42-,43-;/m0./s1.

What are the key properties of (5S,8S,10aR)-N-[(2S)-1-(benzhydrylamino)-1,5-dioxohexan-2-yl]-3-[2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;sulfane?

(5S,8S,10aR)-N-[(2S)-1-(benzhydrylamino)-1,5-dioxohexan-2-yl]-3-[2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;sulfane has a molecular weight of 948.20 g/mol, XLogP of 5.16, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S,10aR)-N-[(2S)-1-(benzhydrylamino)-1,5-dioxohexan-2-yl]-3-[2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;sulfane is sourced from PubChem (CID 167594740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).