methyl N-(N-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]anilino)carbamate

C48H44N8O4 — CID 59615817

IUPACmethyl N-(N-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]anilino)carbamate
SMILESCOC(=O)NN(C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@H](C)c6ccccc6)[nH]c5c4)cc3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C48H44N8O4/c1-27(28-9-5-3-6-10-28)46(57)54-40-23-33(40)25-42(54)44-49-36-19-17-31(21-38(36)51-44)29-13-15-30(16-14-29)32-18-20-37-39(22-32)52-45(50-37)43-26-34-24-41(34)55(43)48(59)56(53-47(58)60-2)35-11-7-4-8-12-35/h3-22,27,33-34,40-43H,23-26H2,1-2H3,(H,49,51)(H,50,52)(H,53,58)/t27-,33-,34-,40-,41-,42+,43+/m1/s1
InChIKeyLBUHXJAPLFXBPY-TXVFMXKPSA-N
MW796.93 g/mol
LogP9.27
Rot. Bonds7

About methyl N-(N-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]anilino)carbamate

methyl N-(N-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]anilino)carbamate (PubChem CID 59615817) has the molecular formula C48H44N8O4 and a molecular weight of 796.93 g/mol. Its IUPAC name is methyl N-(N-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]anilino)carbamate.

Molecular Properties

Compound Namemethyl N-(N-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]anilino)carbamate
PubChem CID59615817
Molecular FormulaC48H44N8O4
Molecular Weight796.93 g/mol
Exact Mass796.35
IUPAC Namemethyl N-(N-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]anilino)carbamate
SMILESCOC(=O)NN(C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@H](C)c6ccccc6)[nH]c5c4)cc3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C48H44N8O4/c1-27(28-9-5-3-6-10-28)46(57)54-40-23-33(40)25-42(54)44-49-36-19-17-31(21-38(36)51-44)29-13-15-30(16-14-29)32-18-20-37-39(22-32)52-45(50-37)43-26-34-24-41(34)55(43)48(59)56(53-47(58)60-2)35-11-7-4-8-12-35/h3-22,27,33-34,40-43H,23-26H2,1-2H3,(H,49,51)(H,50,52)(H,53,58)/t27-,33-,34-,40-,41-,42+,43+/m1/s1
InChIKeyLBUHXJAPLFXBPY-TXVFMXKPSA-N
XLogP9.27
TPSA139.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.93
LogP ≤ 59.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl N-(N-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]anilino)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-(N-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]anilino)carbamate?
The IUPAC name of methyl N-(N-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]anilino)carbamate (CID 59615817) is methyl N-(N-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]anilino)carbamate.
What is the SMILES notation for methyl N-(N-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]anilino)carbamate?
The canonical SMILES for methyl N-(N-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]anilino)carbamate is COC(=O)NN(C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@H](C)c6ccccc6)[nH]c5c4)cc3)cc2[nH]1)c1ccccc1.
What is the InChIKey of methyl N-(N-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]anilino)carbamate?
The InChIKey is LBUHXJAPLFXBPY-TXVFMXKPSA-N. The full InChI is InChI=1S/C48H44N8O4/c1-27(28-9-5-3-6-10-28)46(57)54-40-23-33(40)25-42(54)44-49-36-19-17-31(21-38(36)51-44)29-13-15-30(16-14-29)32-18-20-37-39(22-32)52-45(50-37)43-26-34-24-41(34)55(43)48(59)56(53-47(58)60-2)35-11-7-4-8-12-35/h3-22,27,33-34,40-43H,23-26H2,1-2H3,(H,49,51)(H,50,52)(H,53,58)/t27-,33-,34-,40-,41-,42+,43+/m1/s1.
What are the key properties of methyl N-(N-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]anilino)carbamate?
methyl N-(N-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]anilino)carbamate has a molecular weight of 796.93 g/mol, XLogP of 9.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(N-[(1R,3S,5R)-3-[6-[4-[2-[(1R,3S,5R)-2-[(2R)-2-phenylpropanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]anilino)carbamate is sourced from PubChem (CID 59615817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).