[4-[[[(2S)-2-[[(5S,8S,10aR)-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]methyl]phenyl]-oxosulfanium

C49H64N9O11S+ — CID 174113086

About [4-[[[(2S)-2-[[(5S,8S,10aR)-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]methyl]phenyl]-oxosulfanium

[4-[[[(2S)-2-[[(5S,8S,10aR)-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]methyl]phenyl]-oxosulfanium (PubChem CID 174113086) has the molecular formula C49H64N9O11S+ and a molecular weight of 987.17 g/mol. Its IUPAC name is [4-[[[(2S)-2-[[(5S,8S,10aR)-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]methyl]phenyl]-oxosulfanium.

Molecular Properties

• Compound Name: [4-[[[(2S)-2-[[(5S,8S,10aR)-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]methyl]phenyl]-oxosulfanium
• PubChem CID: 174113086
• Molecular Formula: C49H64N9O11S+
• Molecular Weight: 987.17 g/mol
• Exact Mass: 986.44
• IUPAC Name: [4-[[[(2S)-2-[[(5S,8S,10aR)-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]methyl]phenyl]-oxosulfanium
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCC3CCC(C(=O)N4CC[C@H]5CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCc6ccc([S+]=O)cc6)N5C(=O)[C@@H](NC(=O)OC(C)(C)C)C4)CC3)cc21
• InChI: InChI=1S/C49H63N9O11S/c1-49(2,3)69-47(66)53-35-27-56(24-23-32-14-19-37(57(32)46(35)65)43(62)52-34(17-21-40(50)59)42(61)51-26-30-9-15-33(70-68)16-10-30)45(64)31-12-7-28(8-13-31)5-6-29-11-18-36-39(25-29)55(4)48(67)58(36)38-20-22-41(60)54-44(38)63/h9-11,15-16,18,25,28,31-32,34-35,37-38H,5-8,12-14,17,19-24,26-27H2,1-4H3,(H5-,50,51,52,53,54,59,60,61,62,63,66)/p+1/t28?,31?,32-,34+,35+,37+,38?/m1/s1
• InChIKey: ITFDYFMAGKDXRW-MALFHVFJSA-O
• XLogP: 2.40
• TPSA: 270.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.17
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[[(2S)-2-[[(5S,8S,10aR)-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]methyl]phenyl]-oxosulfanium?

The IUPAC name of [4-[[[(2S)-2-[[(5S,8S,10aR)-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]methyl]phenyl]-oxosulfanium (CID 174113086) is [4-[[[(2S)-2-[[(5S,8S,10aR)-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]methyl]phenyl]-oxosulfanium.

What is the SMILES notation for [4-[[[(2S)-2-[[(5S,8S,10aR)-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]methyl]phenyl]-oxosulfanium?

The canonical SMILES for [4-[[[(2S)-2-[[(5S,8S,10aR)-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]methyl]phenyl]-oxosulfanium is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCC3CCC(C(=O)N4CC[C@H]5CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCc6ccc([S+]=O)cc6)N5C(=O)[C@@H](NC(=O)OC(C)(C)C)C4)CC3)cc21.

What is the InChIKey of [4-[[[(2S)-2-[[(5S,8S,10aR)-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]methyl]phenyl]-oxosulfanium?

The InChIKey is ITFDYFMAGKDXRW-MALFHVFJSA-O. The full InChI is InChI=1S/C49H63N9O11S/c1-49(2,3)69-47(66)53-35-27-56(24-23-32-14-19-37(57(32)46(35)65)43(62)52-34(17-21-40(50)59)42(61)51-26-30-9-15-33(70-68)16-10-30)45(64)31-12-7-28(8-13-31)5-6-29-11-18-36-39(25-29)55(4)48(67)58(36)38-20-22-41(60)54-44(38)63/h9-11,15-16,18,25,28,31-32,34-35,37-38H,5-8,12-14,17,19-24,26-27H2,1-4H3,(H5-,50,51,52,53,54,59,60,61,62,63,66)/p+1/t28?,31?,32-,34+,35+,37+,38?/m1/s1.

What are the key properties of [4-[[[(2S)-2-[[(5S,8S,10aR)-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]methyl]phenyl]-oxosulfanium?

[4-[[[(2S)-2-[[(5S,8S,10aR)-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]methyl]phenyl]-oxosulfanium has a molecular weight of 987.17 g/mol, XLogP of 2.40, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[(2S)-2-[[(5S,8S,10aR)-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]methyl]phenyl]-oxosulfanium is sourced from PubChem (CID 174113086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).