N,N-dibutyl-2-[2-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-(2-propoxyethyl)imidazole-4-carboxamide

C51H67N5O7SSi — CID 90144847

IUPACN,N-dibutyl-2-[2-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-(2-propoxyethyl)imidazole-4-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cn(CCOCCC)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO[Si](C)(C)C(C)(C)C)n1
InChIInChI=1S/C51H67N5O7SSi/c1-9-12-26-54(27-13-10-2)50(59)46-35-55(28-30-62-29-11-3)47(52-46)44-25-23-40(48(57)53-64(60,61)43-24-22-37-18-14-15-20-39(37)32-43)33-45(44)49(58)56-34-41-21-17-16-19-38(41)31-42(56)36-63-65(7,8)51(4,5)6/h14-25,32-33,35,42H,9-13,26-31,34,36H2,1-8H3,(H,53,57)/t42-/m0/s1
InChIKeyMUSIYAVOQOQBSB-WBCKFURZSA-N
MW922.28 g/mol
LogP9.88
Rot. Bonds20

About N,N-dibutyl-2-[2-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-(2-propoxyethyl)imidazole-4-carboxamide

N,N-dibutyl-2-[2-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-(2-propoxyethyl)imidazole-4-carboxamide (PubChem CID 90144847) has the molecular formula C51H67N5O7SSi and a molecular weight of 922.28 g/mol. Its IUPAC name is N,N-dibutyl-2-[2-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-(2-propoxyethyl)imidazole-4-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-2-[2-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-(2-propoxyethyl)imidazole-4-carboxamide
PubChem CID90144847
Molecular FormulaC51H67N5O7SSi
Molecular Weight922.28 g/mol
Exact Mass921.45
IUPAC NameN,N-dibutyl-2-[2-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-(2-propoxyethyl)imidazole-4-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cn(CCOCCC)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO[Si](C)(C)C(C)(C)C)n1
InChIInChI=1S/C51H67N5O7SSi/c1-9-12-26-54(27-13-10-2)50(59)46-35-55(28-30-62-29-11-3)47(52-46)44-25-23-40(48(57)53-64(60,61)43-24-22-37-18-14-15-20-39(37)32-43)33-45(44)49(58)56-34-41-21-17-16-19-38(41)31-42(56)36-63-65(7,8)51(4,5)6/h14-25,32-33,35,42H,9-13,26-31,34,36H2,1-8H3,(H,53,57)/t42-/m0/s1
InChIKeyMUSIYAVOQOQBSB-WBCKFURZSA-N
XLogP9.88
TPSA140.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.28
LogP ≤ 59.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-2-[2-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-(2-propoxyethyl)imidazole-4-carboxamide?
The IUPAC name of N,N-dibutyl-2-[2-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-(2-propoxyethyl)imidazole-4-carboxamide (CID 90144847) is N,N-dibutyl-2-[2-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-(2-propoxyethyl)imidazole-4-carboxamide.
What is the SMILES notation for N,N-dibutyl-2-[2-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-(2-propoxyethyl)imidazole-4-carboxamide?
The canonical SMILES for N,N-dibutyl-2-[2-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-(2-propoxyethyl)imidazole-4-carboxamide is CCCCN(CCCC)C(=O)c1cn(CCOCCC)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO[Si](C)(C)C(C)(C)C)n1.
What is the InChIKey of N,N-dibutyl-2-[2-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-(2-propoxyethyl)imidazole-4-carboxamide?
The InChIKey is MUSIYAVOQOQBSB-WBCKFURZSA-N. The full InChI is InChI=1S/C51H67N5O7SSi/c1-9-12-26-54(27-13-10-2)50(59)46-35-55(28-30-62-29-11-3)47(52-46)44-25-23-40(48(57)53-64(60,61)43-24-22-37-18-14-15-20-39(37)32-43)33-45(44)49(58)56-34-41-21-17-16-19-38(41)31-42(56)36-63-65(7,8)51(4,5)6/h14-25,32-33,35,42H,9-13,26-31,34,36H2,1-8H3,(H,53,57)/t42-/m0/s1.
What are the key properties of N,N-dibutyl-2-[2-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-(2-propoxyethyl)imidazole-4-carboxamide?
N,N-dibutyl-2-[2-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-(2-propoxyethyl)imidazole-4-carboxamide has a molecular weight of 922.28 g/mol, XLogP of 9.88, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-2-[2-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-(2-propoxyethyl)imidazole-4-carboxamide is sourced from PubChem (CID 90144847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).