[4-[[[(2S)-2-[[(5S,8S,10aR)-5-amino-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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

C44H56N9O9S+ — CID 174113176

About [4-[[[(2S)-2-[[(5S,8S,10aR)-5-amino-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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)-5-amino-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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 174113176) has the molecular formula C44H56N9O9S+ and a molecular weight of 887.05 g/mol. Its IUPAC name is [4-[[[(2S)-2-[[(5S,8S,10aR)-5-amino-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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)-5-amino-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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: 174113176
• Molecular Formula: C44H56N9O9S+
• Molecular Weight: 887.05 g/mol
• Exact Mass: 886.39
• IUPAC Name: [4-[[[(2S)-2-[[(5S,8S,10aR)-5-amino-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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](N)C4)CC3)cc21
• InChI: InChI=1S/C44H55N9O9S/c1-50-36-22-26(8-15-33(36)53(44(50)61)35-17-19-38(55)49-41(35)58)3-2-25-4-9-28(10-5-25)42(59)51-21-20-29-11-16-34(52(29)43(60)31(45)24-51)40(57)48-32(14-18-37(46)54)39(56)47-23-27-6-12-30(63-62)13-7-27/h6-8,12-13,15,22,25,28-29,31-32,34-35H,2-5,9-11,14,16-21,23-24,45H2,1H3,(H4-,46,47,48,49,54,55,56,57,58)/p+1/t25?,28?,29-,31+,32+,34+,35?/m1/s1
• InChIKey: HIKZMXCYRQPUED-LCCCZCIISA-O
• XLogP: 0.83
• TPSA: 258.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.05
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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)-5-amino-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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)-5-amino-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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 174113176) is [4-[[[(2S)-2-[[(5S,8S,10aR)-5-amino-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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)-5-amino-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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)-5-amino-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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](N)C4)CC3)cc21.

What is the InChIKey of [4-[[[(2S)-2-[[(5S,8S,10aR)-5-amino-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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 HIKZMXCYRQPUED-LCCCZCIISA-O. The full InChI is InChI=1S/C44H55N9O9S/c1-50-36-22-26(8-15-33(36)53(44(50)61)35-17-19-38(55)49-41(35)58)3-2-25-4-9-28(10-5-25)42(59)51-21-20-29-11-16-34(52(29)43(60)31(45)24-51)40(57)48-32(14-18-37(46)54)39(56)47-23-27-6-12-30(63-62)13-7-27/h6-8,12-13,15,22,25,28-29,31-32,34-35H,2-5,9-11,14,16-21,23-24,45H2,1H3,(H4-,46,47,48,49,54,55,56,57,58)/p+1/t25?,28?,29-,31+,32+,34+,35?/m1/s1.

What are the key properties of [4-[[[(2S)-2-[[(5S,8S,10aR)-5-amino-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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)-5-amino-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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 887.05 g/mol, XLogP of 0.83, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[(2S)-2-[[(5S,8S,10aR)-5-amino-3-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]cyclohexanecarbonyl]-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 174113176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).