methyl 4-[1-[[1-[3-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]-3,4-dihydro-2H-quinolin-6-yl]sulfamoyl]naphthalen-2-yl]butanoate

C42H42N4O7S — CID 173232862

IUPACmethyl 4-[1-[[1-[3-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]-3,4-dihydro-2H-quinolin-6-yl]sulfamoyl]naphthalen-2-yl]butanoate
SMILES[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CCC(=O)N2CCCc3cc(NS(=O)(=O)c4c(CCCC(=O)OC)ccc5ccccc45)ccc32)cc1
InChIInChI=1S/C42H42N4O7S/c1-52-39(48)15-7-12-32-22-21-31-11-5-6-14-36(31)40(32)54(50,51)45-35-23-24-37-34(27-35)13-8-26-46(37)38(47)25-18-29-16-19-33(20-17-29)41(43)44-42(49)53-28-30-9-3-2-4-10-30/h2-6,9-11,14,16-17,19-24,27,45H,7-8,12-13,15,18,25-26,28H2,1H3,(H2,43,44,49)
InChIKeyGVJAKSDRGZGRQG-UHFFFAOYSA-N
MW746.89 g/mol
LogP7.30
Rot. Bonds13

About methyl 4-[1-[[1-[3-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]-3,4-dihydro-2H-quinolin-6-yl]sulfamoyl]naphthalen-2-yl]butanoate

methyl 4-[1-[[1-[3-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]-3,4-dihydro-2H-quinolin-6-yl]sulfamoyl]naphthalen-2-yl]butanoate (PubChem CID 173232862) has the molecular formula C42H42N4O7S and a molecular weight of 746.89 g/mol. Its IUPAC name is methyl 4-[1-[[1-[3-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]-3,4-dihydro-2H-quinolin-6-yl]sulfamoyl]naphthalen-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[1-[[1-[3-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]-3,4-dihydro-2H-quinolin-6-yl]sulfamoyl]naphthalen-2-yl]butanoate
PubChem CID173232862
Molecular FormulaC42H42N4O7S
Molecular Weight746.89 g/mol
Exact Mass746.28
IUPAC Namemethyl 4-[1-[[1-[3-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]-3,4-dihydro-2H-quinolin-6-yl]sulfamoyl]naphthalen-2-yl]butanoate
SMILES[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CCC(=O)N2CCCc3cc(NS(=O)(=O)c4c(CCCC(=O)OC)ccc5ccccc45)ccc32)cc1
InChIInChI=1S/C42H42N4O7S/c1-52-39(48)15-7-12-32-22-21-31-11-5-6-14-36(31)40(32)54(50,51)45-35-23-24-37-34(27-35)13-8-26-46(37)38(47)25-18-29-16-19-33(20-17-29)41(43)44-42(49)53-28-30-9-3-2-4-10-30/h2-6,9-11,14,16-17,19-24,27,45H,7-8,12-13,15,18,25-26,28H2,1H3,(H2,43,44,49)
InChIKeyGVJAKSDRGZGRQG-UHFFFAOYSA-N
XLogP7.30
TPSA154.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.89
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 4-[1-[[1-[3-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]-3,4-dihydro-2H-quinolin-6-yl]sulfamoyl]naphthalen-2-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[[1-[3-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]-3,4-dihydro-2H-quinolin-6-yl]sulfamoyl]naphthalen-2-yl]butanoate?
The IUPAC name of methyl 4-[1-[[1-[3-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]-3,4-dihydro-2H-quinolin-6-yl]sulfamoyl]naphthalen-2-yl]butanoate (CID 173232862) is methyl 4-[1-[[1-[3-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]-3,4-dihydro-2H-quinolin-6-yl]sulfamoyl]naphthalen-2-yl]butanoate.
What is the SMILES notation for methyl 4-[1-[[1-[3-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]-3,4-dihydro-2H-quinolin-6-yl]sulfamoyl]naphthalen-2-yl]butanoate?
The canonical SMILES for methyl 4-[1-[[1-[3-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]-3,4-dihydro-2H-quinolin-6-yl]sulfamoyl]naphthalen-2-yl]butanoate is [H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CCC(=O)N2CCCc3cc(NS(=O)(=O)c4c(CCCC(=O)OC)ccc5ccccc45)ccc32)cc1.
What is the InChIKey of methyl 4-[1-[[1-[3-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]-3,4-dihydro-2H-quinolin-6-yl]sulfamoyl]naphthalen-2-yl]butanoate?
The InChIKey is GVJAKSDRGZGRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N4O7S/c1-52-39(48)15-7-12-32-22-21-31-11-5-6-14-36(31)40(32)54(50,51)45-35-23-24-37-34(27-35)13-8-26-46(37)38(47)25-18-29-16-19-33(20-17-29)41(43)44-42(49)53-28-30-9-3-2-4-10-30/h2-6,9-11,14,16-17,19-24,27,45H,7-8,12-13,15,18,25-26,28H2,1H3,(H2,43,44,49).
What are the key properties of methyl 4-[1-[[1-[3-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]-3,4-dihydro-2H-quinolin-6-yl]sulfamoyl]naphthalen-2-yl]butanoate?
methyl 4-[1-[[1-[3-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]-3,4-dihydro-2H-quinolin-6-yl]sulfamoyl]naphthalen-2-yl]butanoate has a molecular weight of 746.89 g/mol, XLogP of 7.30, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[[1-[3-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]-3,4-dihydro-2H-quinolin-6-yl]sulfamoyl]naphthalen-2-yl]butanoate is sourced from PubChem (CID 173232862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).