methyl N-[(S)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-(oxan-4-yl)methyl]carbamate

C44H53N9O7 — CID 155523675

IUPACmethyl N-[(S)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-(oxan-4-yl)methyl]carbamate
SMILESCOC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2[nH]1)C1CCOCC1
InChIInChI=1S/C44H53N9O7/c1-25(2)37(49-43(56)58-3)41(54)52-17-5-7-35(52)39-45-24-34(48-39)31-12-11-27-21-28(9-10-29(27)22-31)30-13-14-32-33(23-30)47-40(46-32)36-8-6-18-53(36)42(55)50-38(51-44(57)59-4)26-15-19-60-20-16-26/h9-14,21-26,35-38H,5-8,15-20H2,1-4H3,(H,45,48)(H,46,47)(H,49,56)(H,50,55)(H,51,57)/t35-,36-,37-,38-/m0/s1
InChIKeyZAGPUXOPZGBXHR-ZQWQDMLBSA-N
MW819.96 g/mol
LogP6.77
Rot. Bonds10

About methyl N-[(S)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-(oxan-4-yl)methyl]carbamate

methyl N-[(S)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-(oxan-4-yl)methyl]carbamate (PubChem CID 155523675) has the molecular formula C44H53N9O7 and a molecular weight of 819.96 g/mol. Its IUPAC name is methyl N-[(S)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-(oxan-4-yl)methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(S)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-(oxan-4-yl)methyl]carbamate
PubChem CID155523675
Molecular FormulaC44H53N9O7
Molecular Weight819.96 g/mol
Exact Mass819.41
IUPAC Namemethyl N-[(S)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-(oxan-4-yl)methyl]carbamate
SMILESCOC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2[nH]1)C1CCOCC1
InChIInChI=1S/C44H53N9O7/c1-25(2)37(49-43(56)58-3)41(54)52-17-5-7-35(52)39-45-24-34(48-39)31-12-11-27-21-28(9-10-29(27)22-31)30-13-14-32-33(23-30)47-40(46-32)36-8-6-18-53(36)42(55)50-38(51-44(57)59-4)26-15-19-60-20-16-26/h9-14,21-26,35-38H,5-8,15-20H2,1-4H3,(H,45,48)(H,46,47)(H,49,56)(H,50,55)(H,51,57)/t35-,36-,37-,38-/m0/s1
InChIKeyZAGPUXOPZGBXHR-ZQWQDMLBSA-N
XLogP6.77
TPSA195.90 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.96
LogP ≤ 56.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl N-[(S)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-(oxan-4-yl)methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(S)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-(oxan-4-yl)methyl]carbamate?
The IUPAC name of methyl N-[(S)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-(oxan-4-yl)methyl]carbamate (CID 155523675) is methyl N-[(S)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-(oxan-4-yl)methyl]carbamate.
What is the SMILES notation for methyl N-[(S)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-(oxan-4-yl)methyl]carbamate?
The canonical SMILES for methyl N-[(S)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-(oxan-4-yl)methyl]carbamate is COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2[nH]1)C1CCOCC1.
What is the InChIKey of methyl N-[(S)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-(oxan-4-yl)methyl]carbamate?
The InChIKey is ZAGPUXOPZGBXHR-ZQWQDMLBSA-N. The full InChI is InChI=1S/C44H53N9O7/c1-25(2)37(49-43(56)58-3)41(54)52-17-5-7-35(52)39-45-24-34(48-39)31-12-11-27-21-28(9-10-29(27)22-31)30-13-14-32-33(23-30)47-40(46-32)36-8-6-18-53(36)42(55)50-38(51-44(57)59-4)26-15-19-60-20-16-26/h9-14,21-26,35-38H,5-8,15-20H2,1-4H3,(H,45,48)(H,46,47)(H,49,56)(H,50,55)(H,51,57)/t35-,36-,37-,38-/m0/s1.
What are the key properties of methyl N-[(S)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-(oxan-4-yl)methyl]carbamate?
methyl N-[(S)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-(oxan-4-yl)methyl]carbamate has a molecular weight of 819.96 g/mol, XLogP of 6.77, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(S)-[[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-(oxan-4-yl)methyl]carbamate is sourced from PubChem (CID 155523675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).