methyl 3-[[[3-[4,4-dimethyl-1-[2-[[4-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamoyl]thiophen-3-yl]amino]-2-oxoethyl]piperidin-1-ium-1-yl]-2-oxopropylidene]amino]methyl]benzoate

C36H52N5O7S+ — CID 177002210

IUPACmethyl 3-[[[3-[4,4-dimethyl-1-[2-[[4-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamoyl]thiophen-3-yl]amino]-2-oxoethyl]piperidin-1-ium-1-yl]-2-oxopropylidene]amino]methyl]benzoate
SMILESCOC(=O)c1cccc(C/N=C/C(=O)C[N+]2(CC(=O)Nc3c(C)csc3C(=O)NCCCN(C)C(=O)OC(C)(C)C)CCC(C)(C)CC2)c1
InChIInChI=1S/C36H51N5O7S/c1-25-24-49-31(32(44)38-15-10-16-40(7)34(46)48-35(2,3)4)30(25)39-29(43)23-41(17-13-36(5,6)14-18-41)22-28(42)21-37-20-26-11-9-12-27(19-26)33(45)47-8/h9,11-12,19,21,24H,10,13-18,20,22-23H2,1-8H3,(H-,38,39,43,44)/p+1/b37-21+
InChIKeyQSHZXSNXRMZRAO-FDALDRLYSA-O
MW698.91 g/mol
LogP5.25
Rot. Bonds14

About methyl 3-[[[3-[4,4-dimethyl-1-[2-[[4-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamoyl]thiophen-3-yl]amino]-2-oxoethyl]piperidin-1-ium-1-yl]-2-oxopropylidene]amino]methyl]benzoate

methyl 3-[[[3-[4,4-dimethyl-1-[2-[[4-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamoyl]thiophen-3-yl]amino]-2-oxoethyl]piperidin-1-ium-1-yl]-2-oxopropylidene]amino]methyl]benzoate (PubChem CID 177002210) has the molecular formula C36H52N5O7S+ and a molecular weight of 698.91 g/mol. Its IUPAC name is methyl 3-[[[3-[4,4-dimethyl-1-[2-[[4-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamoyl]thiophen-3-yl]amino]-2-oxoethyl]piperidin-1-ium-1-yl]-2-oxopropylidene]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[[3-[4,4-dimethyl-1-[2-[[4-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamoyl]thiophen-3-yl]amino]-2-oxoethyl]piperidin-1-ium-1-yl]-2-oxopropylidene]amino]methyl]benzoate
PubChem CID177002210
Molecular FormulaC36H52N5O7S+
Molecular Weight698.91 g/mol
Exact Mass698.36
IUPAC Namemethyl 3-[[[3-[4,4-dimethyl-1-[2-[[4-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamoyl]thiophen-3-yl]amino]-2-oxoethyl]piperidin-1-ium-1-yl]-2-oxopropylidene]amino]methyl]benzoate
SMILESCOC(=O)c1cccc(C/N=C/C(=O)C[N+]2(CC(=O)Nc3c(C)csc3C(=O)NCCCN(C)C(=O)OC(C)(C)C)CCC(C)(C)CC2)c1
InChIInChI=1S/C36H51N5O7S/c1-25-24-49-31(32(44)38-15-10-16-40(7)34(46)48-35(2,3)4)30(25)39-29(43)23-41(17-13-36(5,6)14-18-41)22-28(42)21-37-20-26-11-9-12-27(19-26)33(45)47-8/h9,11-12,19,21,24H,10,13-18,20,22-23H2,1-8H3,(H-,38,39,43,44)/p+1/b37-21+
InChIKeyQSHZXSNXRMZRAO-FDALDRLYSA-O
XLogP5.25
TPSA143.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.91
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methyl 3-[[[3-[4,4-dimethyl-1-[2-[[4-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamoyl]thiophen-3-yl]amino]-2-oxoethyl]piperidin-1-ium-1-yl]-2-oxopropylidene]amino]methyl]benzoate with MolForge

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Related Compounds

CID 177002302
CID 177002302
dimethyl 5-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexylcarbamoyl]benzene-1,3-dicarboxylate
CID 146223428
methyl 3-[[1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-1-yl]methyl]benzoate
CID 155100287
tert-butyl N-methyl-N-[3-[(4-nitrobenzoyl)amino]propyl]carbamate
CID 47028678
tert-butyl N-[4-(2,5-dimethylanilino)-4-oxobutyl]-N-methylcarbamate
CID 60596780
methyl 4-methyl-3-[[2-[1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 177002256
tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111251647
methyl 3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropyl]benzoate
CID 166172399
N-benzyl-2-[1-[2-[[4-methyl-2-[N'-[3-(methylamino)propyl]carbamimidoyl]thiophen-3-yl]amino]-2-oxoethyl]azepan-1-ium-1-yl]acetamide
CID 177002121
tert-butyl N-[2-[(4,4-dimethylcyclohexyl)amino]ethyl]-N-methylcarbamate
CID 103698950
tert-butyl N-cyclopropyl-N-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propyl]carbamate
CID 55868004
methyl 3-[(3-hydroxybenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915804

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[3-[4,4-dimethyl-1-[2-[[4-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamoyl]thiophen-3-yl]amino]-2-oxoethyl]piperidin-1-ium-1-yl]-2-oxopropylidene]amino]methyl]benzoate?
The IUPAC name of methyl 3-[[[3-[4,4-dimethyl-1-[2-[[4-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamoyl]thiophen-3-yl]amino]-2-oxoethyl]piperidin-1-ium-1-yl]-2-oxopropylidene]amino]methyl]benzoate (CID 177002210) is methyl 3-[[[3-[4,4-dimethyl-1-[2-[[4-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamoyl]thiophen-3-yl]amino]-2-oxoethyl]piperidin-1-ium-1-yl]-2-oxopropylidene]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[[3-[4,4-dimethyl-1-[2-[[4-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamoyl]thiophen-3-yl]amino]-2-oxoethyl]piperidin-1-ium-1-yl]-2-oxopropylidene]amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[[3-[4,4-dimethyl-1-[2-[[4-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamoyl]thiophen-3-yl]amino]-2-oxoethyl]piperidin-1-ium-1-yl]-2-oxopropylidene]amino]methyl]benzoate is COC(=O)c1cccc(C/N=C/C(=O)C[N+]2(CC(=O)Nc3c(C)csc3C(=O)NCCCN(C)C(=O)OC(C)(C)C)CCC(C)(C)CC2)c1.
What is the InChIKey of methyl 3-[[[3-[4,4-dimethyl-1-[2-[[4-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamoyl]thiophen-3-yl]amino]-2-oxoethyl]piperidin-1-ium-1-yl]-2-oxopropylidene]amino]methyl]benzoate?
The InChIKey is QSHZXSNXRMZRAO-FDALDRLYSA-O. The full InChI is InChI=1S/C36H51N5O7S/c1-25-24-49-31(32(44)38-15-10-16-40(7)34(46)48-35(2,3)4)30(25)39-29(43)23-41(17-13-36(5,6)14-18-41)22-28(42)21-37-20-26-11-9-12-27(19-26)33(45)47-8/h9,11-12,19,21,24H,10,13-18,20,22-23H2,1-8H3,(H-,38,39,43,44)/p+1/b37-21+.
What are the key properties of methyl 3-[[[3-[4,4-dimethyl-1-[2-[[4-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamoyl]thiophen-3-yl]amino]-2-oxoethyl]piperidin-1-ium-1-yl]-2-oxopropylidene]amino]methyl]benzoate?
methyl 3-[[[3-[4,4-dimethyl-1-[2-[[4-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamoyl]thiophen-3-yl]amino]-2-oxoethyl]piperidin-1-ium-1-yl]-2-oxopropylidene]amino]methyl]benzoate has a molecular weight of 698.91 g/mol, XLogP of 5.25, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[3-[4,4-dimethyl-1-[2-[[4-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamoyl]thiophen-3-yl]amino]-2-oxoethyl]piperidin-1-ium-1-yl]-2-oxopropylidene]amino]methyl]benzoate is sourced from PubChem (CID 177002210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).