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

C72H94N10O10 — CID 89252201

IUPAC[6-[11-[2-[(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]benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-2-[(3aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]benzimidazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCOC(=O)N[C@H](C(=O)N1C(c2nc3ccc(-c4cc5ccc4CCc4ccc(c(-c6ccc7nc(C8C[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]2CCCCC21)C(C)C
InChIInChI=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,(H,77,87)(H,78,88)/t49-,50-,55-,56?,59?,60?,61-,62-,63-,64-/m0/s1
InChIKeyGCIVOCUOYFFLHR-RNBHHSSASA-N
MW1259.60 g/mol
LogP11.00
Rot. Bonds18

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

[6-[11-[2-[(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]benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-2-[(3aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]benzimidazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 89252201) has the molecular formula C72H94N10O10 and a molecular weight of 1259.60 g/mol. Its IUPAC name is [6-[11-[2-[(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]benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-2-[(3aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]benzimidazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[6-[11-[2-[(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]benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-2-[(3aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]benzimidazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate
PubChem CID89252201
Molecular FormulaC72H94N10O10
Molecular Weight1259.60 g/mol
Exact Mass1258.72
IUPAC Name[6-[11-[2-[(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]benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-2-[(3aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]benzimidazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCOC(=O)N[C@H](C(=O)N1C(c2nc3ccc(-c4cc5ccc4CCc4ccc(c(-c6ccc7nc(C8C[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]2CCCCC21)C(C)C
InChIInChI=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,(H,77,87)(H,78,88)/t49-,50-,55-,56?,59?,60?,61-,62-,63-,64-/m0/s1
InChIKeyGCIVOCUOYFFLHR-RNBHHSSASA-N
XLogP11.00
TPSA257.56 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001259.60
LogP ≤ 511.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [6-[11-[2-[(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]benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-2-[(3aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]benzimidazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [6-[11-[2-[(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]benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-2-[(3aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]benzimidazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 89252201) is [6-[11-[2-[(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]benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-2-[(3aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]benzimidazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [6-[11-[2-[(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]benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-2-[(3aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]benzimidazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [6-[11-[2-[(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]benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-2-[(3aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]benzimidazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate is COC(=O)N[C@H](C(=O)N1C(c2nc3ccc(-c4cc5ccc4CCc4ccc(c(-c6ccc7nc(C8C[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]2CCCCC21)C(C)C.
What is the InChIKey of [6-[11-[2-[(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]benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-2-[(3aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]benzimidazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is GCIVOCUOYFFLHR-RNBHHSSASA-N. 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,(H,77,87)(H,78,88)/t49-,50-,55-,56?,59?,60?,61-,62-,63-,64-/m0/s1.
What are the key properties of [6-[11-[2-[(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]benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-2-[(3aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]benzimidazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate?
[6-[11-[2-[(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]benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-2-[(3aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]benzimidazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 1259.60 g/mol, XLogP of 11.00, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[11-[2-[(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]benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-2-[(3aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]benzimidazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 89252201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).