[2-[(3aS,7aS)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-1H-benzimidazol-3-ium-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]benzimidazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate

C72H95N10O10+ — CID 123819188

About [2-[(3aS,7aS)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-1H-benzimidazol-3-ium-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]benzimidazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate

[2-[(3aS,7aS)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-1H-benzimidazol-3-ium-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]benzimidazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 123819188) has the molecular formula C72H95N10O10+ and a molecular weight of 1260.61 g/mol. Its IUPAC name is [2-[(3aS,7aS)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-1H-benzimidazol-3-ium-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]benzimidazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [2-[(3aS,7aS)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-1H-benzimidazol-3-ium-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]benzimidazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate
• PubChem CID: 123819188
• Molecular Formula: C72H95N10O10+
• Molecular Weight: 1260.61 g/mol
• Exact Mass: 1259.72
• IUPAC Name: [2-[(3aS,7aS)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-1H-benzimidazol-3-ium-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]benzimidazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate
• SMILES: COC(=O)NC(C(=O)N1C(c2nc3ccc(-c4cc5ccc4CCc4ccc(c(-c6ccc7[nH]c([C@@H]8C[C@@H]9CCCC[C@@H]9N8C(=O)[C@@H](NC(=O)OC)C(C)C)[n+](COC(=O)[C@@H](N)C(C)C)c7c6)c4)CC5)cc3n2COC(=O)[C@@H](N)C(C)C)C[C@@H]2CCCC[C@@H]21)C(C)C
• InChI: InChI=1S/C72H94N10O10/c1-39(2)61(73)69(85)91-37-79-57-33-47(27-29-53(57)75-65(79)59-35-49-15-11-13-17-55(49)81(59)67(83)63(41(5)6)77-71(87)89-9)51-31-43-19-23-45(51)25-21-44-20-24-46(26-22-43)52(32-44)48-28-30-54-58(34-48)80(38-92-70(86)62(74)40(3)4)66(76-54)60-36-50-16-12-14-18-56(50)82(60)68(84)64(42(7)8)78-72(88)90-10/h19-20,23-24,27-34,39-42,49-50,55-56,59-64H,11-18,21-22,25-26,35-38,73-74H2,1-10H3,(H2,77,78,87,88)/p+1/t49-,50-,55-,56-,59-,60?,61-,62-,63-,64?/m0/s1
• InChIKey: WEABWVWMFSQWLK-GICGGGJNSA-O
• XLogP: 10.42
• TPSA: 259.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1260.61
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(3aS,7aS)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-1H-benzimidazol-3-ium-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]benzimidazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [2-[(3aS,7aS)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-1H-benzimidazol-3-ium-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]benzimidazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 123819188) is [2-[(3aS,7aS)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-1H-benzimidazol-3-ium-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]benzimidazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [2-[(3aS,7aS)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-1H-benzimidazol-3-ium-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]benzimidazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [2-[(3aS,7aS)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-1H-benzimidazol-3-ium-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]benzimidazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate is COC(=O)NC(C(=O)N1C(c2nc3ccc(-c4cc5ccc4CCc4ccc(c(-c6ccc7[nH]c([C@@H]8C[C@@H]9CCCC[C@@H]9N8C(=O)[C@@H](NC(=O)OC)C(C)C)[n+](COC(=O)[C@@H](N)C(C)C)c7c6)c4)CC5)cc3n2COC(=O)[C@@H](N)C(C)C)C[C@@H]2CCCC[C@@H]21)C(C)C.

What is the InChIKey of [2-[(3aS,7aS)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-1H-benzimidazol-3-ium-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]benzimidazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate?

The InChIKey is WEABWVWMFSQWLK-GICGGGJNSA-O. The full InChI is InChI=1S/C72H94N10O10/c1-39(2)61(73)69(85)91-37-79-57-33-47(27-29-53(57)75-65(79)59-35-49-15-11-13-17-55(49)81(59)67(83)63(41(5)6)77-71(87)89-9)51-31-43-19-23-45(51)25-21-44-20-24-46(26-22-43)52(32-44)48-28-30-54-58(34-48)80(38-92-70(86)62(74)40(3)4)66(76-54)60-36-50-16-12-14-18-56(50)82(60)68(84)64(42(7)8)78-72(88)90-10/h19-20,23-24,27-34,39-42,49-50,55-56,59-64H,11-18,21-22,25-26,35-38,73-74H2,1-10H3,(H2,77,78,87,88)/p+1/t49-,50-,55-,56-,59-,60?,61-,62-,63-,64?/m0/s1.

What are the key properties of [2-[(3aS,7aS)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-1H-benzimidazol-3-ium-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]benzimidazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate?

[2-[(3aS,7aS)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-1H-benzimidazol-3-ium-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]benzimidazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 1260.61 g/mol, XLogP of 10.42, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3aS,7aS)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-1H-benzimidazol-3-ium-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]benzimidazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 123819188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).