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

C61H73N7O6 — CID 121299086

IUPACmethyl (3S)-3-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1[C@H](c2nc3ccc(-c4cc5ccc4CCc4ccc(c(-c6ccc7nc([C@@H]8C[C@@H]9CCCC[C@@H]9N8C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c7c6)c4)CC5)cc3[nH]2)C[C@@H]2CCCC[C@@H]21)C(C)C
InChIInChI=1S/C61H73N7O6/c1-34(2)44(33-55(69)73-5)59(70)67-51-13-9-7-11-42(51)31-53(67)57-62-47-25-23-40(29-49(47)64-57)45-27-36-15-19-38(45)20-16-37-18-22-39(21-17-36)46(28-37)41-24-26-48-50(30-41)65-58(63-48)54-32-43-12-8-10-14-52(43)68(54)60(71)56(35(3)4)66-61(72)74-6/h15,18-19,22-30,34-35,42-44,51-54,56H,7-14,16-17,20-21,31-33H2,1-6H3,(H,62,64)(H,63,65)(H,66,72)/t42-,43-,44-,51-,52-,53-,54-,56-/m0/s1
InChIKeyIBAMRFCRKBURJX-WYIBGVAESA-N
MW1000.30 g/mol
LogP11.54
Rot. Bonds11

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

methyl (3S)-3-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-4-methylpentanoate (PubChem CID 121299086) has the molecular formula C61H73N7O6 and a molecular weight of 1000.30 g/mol. Its IUPAC name is methyl (3S)-3-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-4-methylpentanoate
PubChem CID121299086
Molecular FormulaC61H73N7O6
Molecular Weight1000.30 g/mol
Exact Mass999.56
IUPAC Namemethyl (3S)-3-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1[C@H](c2nc3ccc(-c4cc5ccc4CCc4ccc(c(-c6ccc7nc([C@@H]8C[C@@H]9CCCC[C@@H]9N8C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c7c6)c4)CC5)cc3[nH]2)C[C@@H]2CCCC[C@@H]21)C(C)C
InChIInChI=1S/C61H73N7O6/c1-34(2)44(33-55(69)73-5)59(70)67-51-13-9-7-11-42(51)31-53(67)57-62-47-25-23-40(29-49(47)64-57)45-27-36-15-19-38(45)20-16-37-18-22-39(21-17-36)46(28-37)41-24-26-48-50(30-41)65-58(63-48)54-32-43-12-8-10-14-52(43)68(54)60(71)56(35(3)4)66-61(72)74-6/h15,18-19,22-30,34-35,42-44,51-54,56H,7-14,16-17,20-21,31-33H2,1-6H3,(H,62,64)(H,63,65)(H,66,72)/t42-,43-,44-,51-,52-,53-,54-,56-/m0/s1
InChIKeyIBAMRFCRKBURJX-WYIBGVAESA-N
XLogP11.54
TPSA162.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001000.30
LogP ≤ 511.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-4-methylpentanoate?
The IUPAC name of methyl (3S)-3-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-4-methylpentanoate (CID 121299086) is methyl (3S)-3-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-4-methylpentanoate.
What is the SMILES notation for methyl (3S)-3-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-4-methylpentanoate?
The canonical SMILES for methyl (3S)-3-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1[C@H](c2nc3ccc(-c4cc5ccc4CCc4ccc(c(-c6ccc7nc([C@@H]8C[C@@H]9CCCC[C@@H]9N8C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c7c6)c4)CC5)cc3[nH]2)C[C@@H]2CCCC[C@@H]21)C(C)C.
What is the InChIKey of methyl (3S)-3-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-4-methylpentanoate?
The InChIKey is IBAMRFCRKBURJX-WYIBGVAESA-N. The full InChI is InChI=1S/C61H73N7O6/c1-34(2)44(33-55(69)73-5)59(70)67-51-13-9-7-11-42(51)31-53(67)57-62-47-25-23-40(29-49(47)64-57)45-27-36-15-19-38(45)20-16-37-18-22-39(21-17-36)46(28-37)41-24-26-48-50(30-41)65-58(63-48)54-32-43-12-8-10-14-52(43)68(54)60(71)56(35(3)4)66-61(72)74-6/h15,18-19,22-30,34-35,42-44,51-54,56H,7-14,16-17,20-21,31-33H2,1-6H3,(H,62,64)(H,63,65)(H,66,72)/t42-,43-,44-,51-,52-,53-,54-,56-/m0/s1.
What are the key properties of methyl (3S)-3-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-4-methylpentanoate?
methyl (3S)-3-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-4-methylpentanoate has a molecular weight of 1000.30 g/mol, XLogP of 11.54, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 121299086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).