2-[[2-methoxy-4-[[[(E)-10-[[1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylpiperidin-2-yl]methyl-sulfoamino]-8-methyldec-6-enoyl]amino]methyl]phenoxy]carbonyl-methylamino]ethyl-methylsulfamic acid

C49H76N6O14S2 — CID 130381239

IUPAC2-[[2-methoxy-4-[[[(E)-10-[[1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylpiperidin-2-yl]methyl-sulfoamino]-8-methyldec-6-enoyl]amino]methyl]phenoxy]carbonyl-methylamino]ethyl-methylsulfamic acid
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)CCN(CC2CCCCN2C(=O)Oc2ccc(CNC(=O)CCCC/C=C/C(C)C)cc2OC)S(=O)(=O)O)ccc1OC(=O)N(C)CCN(C)S(=O)(=O)O
InChIInChI=1S/C49H76N6O14S2/c1-37(2)18-12-8-10-14-21-46(56)51-35-40-24-26-43(45(33-40)67-7)69-49(59)55-28-17-16-20-41(55)36-54(71(63,64)65)29-27-38(3)19-13-9-11-15-22-47(57)50-34-39-23-25-42(44(32-39)66-6)68-48(58)52(4)30-31-53(5)70(60,61)62/h12-13,18-19,23-26,32-33,37-38,41H,8-11,14-17,20-22,27-31,34-36H2,1-7H3,(H,50,57)(H,51,56)(H,60,61,62)(H,63,64,65)/b18-12+,19-13+
InChIKeyXIVDVCFUBRIRMV-KLCVKJMQSA-N
MW1037.31 g/mol
LogP7.18
Rot. Bonds30

About 2-[[2-methoxy-4-[[[(E)-10-[[1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylpiperidin-2-yl]methyl-sulfoamino]-8-methyldec-6-enoyl]amino]methyl]phenoxy]carbonyl-methylamino]ethyl-methylsulfamic acid

2-[[2-methoxy-4-[[[(E)-10-[[1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylpiperidin-2-yl]methyl-sulfoamino]-8-methyldec-6-enoyl]amino]methyl]phenoxy]carbonyl-methylamino]ethyl-methylsulfamic acid (PubChem CID 130381239) has the molecular formula C49H76N6O14S2 and a molecular weight of 1037.31 g/mol. Its IUPAC name is 2-[[2-methoxy-4-[[[(E)-10-[[1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylpiperidin-2-yl]methyl-sulfoamino]-8-methyldec-6-enoyl]amino]methyl]phenoxy]carbonyl-methylamino]ethyl-methylsulfamic acid.

Molecular Properties

Compound Name2-[[2-methoxy-4-[[[(E)-10-[[1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylpiperidin-2-yl]methyl-sulfoamino]-8-methyldec-6-enoyl]amino]methyl]phenoxy]carbonyl-methylamino]ethyl-methylsulfamic acid
PubChem CID130381239
Molecular FormulaC49H76N6O14S2
Molecular Weight1037.31 g/mol
Exact Mass1036.49
IUPAC Name2-[[2-methoxy-4-[[[(E)-10-[[1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylpiperidin-2-yl]methyl-sulfoamino]-8-methyldec-6-enoyl]amino]methyl]phenoxy]carbonyl-methylamino]ethyl-methylsulfamic acid
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)CCN(CC2CCCCN2C(=O)Oc2ccc(CNC(=O)CCCC/C=C/C(C)C)cc2OC)S(=O)(=O)O)ccc1OC(=O)N(C)CCN(C)S(=O)(=O)O
InChIInChI=1S/C49H76N6O14S2/c1-37(2)18-12-8-10-14-21-46(56)51-35-40-24-26-43(45(33-40)67-7)69-49(59)55-28-17-16-20-41(55)36-54(71(63,64)65)29-27-38(3)19-13-9-11-15-22-47(57)50-34-39-23-25-42(44(32-39)66-6)68-48(58)52(4)30-31-53(5)70(60,61)62/h12-13,18-19,23-26,32-33,37-38,41H,8-11,14-17,20-22,27-31,34-36H2,1-7H3,(H,50,57)(H,51,56)(H,60,61,62)(H,63,64,65)/b18-12+,19-13+
InChIKeyXIVDVCFUBRIRMV-KLCVKJMQSA-N
XLogP7.18
TPSA250.96 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.31
LogP ≤ 57.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[2-methoxy-4-[[[(E)-10-[[1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylpiperidin-2-yl]methyl-sulfoamino]-8-methyldec-6-enoyl]amino]methyl]phenoxy]carbonyl-methylamino]ethyl-methylsulfamic acid with MolForge

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Related Compounds

[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-(2-aminoethyl)-N-methylcarbamate;bis([2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 2-(aminomethyl)piperidine-1-carboxylate);[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 2-(aminomethyl)pyrrolidine-1-carboxylate;[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-(3-aminopropyl)-N-methylcarbamate;[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N,N-bis(2-aminoethyl)carbamate;[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-butyl-N-methylcarbamate
CID 161491475
[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 3-(aminomethyl)morpholine-4-carboxylate
CID 146310480
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-(methylaminomethyl)piperazine-1-carboxylate
CID 153317702
4-O-ethyl 1-O-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 2-propylpiperazine-1,4-dicarboxylate;[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 4-acetyl-2-propylpiperazine-1-carboxylate
CID 158334884
2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid
CID 141159434
[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate
CID 141228828
(E)-N-[[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-8-methylnon-6-enamide
CID 121355253
[2-methoxy-4-[[[(E)-8-methylnon-6-enyl]amino]methyl]phenyl] N-(2-aminoethyl)-N-methylcarbamate
CID 145089637
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate
CID 130380968
[4-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl]phenyl] hydrogen sulfate
CID 130381022
1-[2-(dimethylamino)-2-oxoethoxy]ethyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate
CID 130381092
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethyl 2-hydroxypropanoate
CID 130381225

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-4-[[[(E)-10-[[1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylpiperidin-2-yl]methyl-sulfoamino]-8-methyldec-6-enoyl]amino]methyl]phenoxy]carbonyl-methylamino]ethyl-methylsulfamic acid?
The IUPAC name of 2-[[2-methoxy-4-[[[(E)-10-[[1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylpiperidin-2-yl]methyl-sulfoamino]-8-methyldec-6-enoyl]amino]methyl]phenoxy]carbonyl-methylamino]ethyl-methylsulfamic acid (CID 130381239) is 2-[[2-methoxy-4-[[[(E)-10-[[1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylpiperidin-2-yl]methyl-sulfoamino]-8-methyldec-6-enoyl]amino]methyl]phenoxy]carbonyl-methylamino]ethyl-methylsulfamic acid.
What is the SMILES notation for 2-[[2-methoxy-4-[[[(E)-10-[[1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylpiperidin-2-yl]methyl-sulfoamino]-8-methyldec-6-enoyl]amino]methyl]phenoxy]carbonyl-methylamino]ethyl-methylsulfamic acid?
The canonical SMILES for 2-[[2-methoxy-4-[[[(E)-10-[[1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylpiperidin-2-yl]methyl-sulfoamino]-8-methyldec-6-enoyl]amino]methyl]phenoxy]carbonyl-methylamino]ethyl-methylsulfamic acid is COc1cc(CNC(=O)CCCC/C=C/C(C)CCN(CC2CCCCN2C(=O)Oc2ccc(CNC(=O)CCCC/C=C/C(C)C)cc2OC)S(=O)(=O)O)ccc1OC(=O)N(C)CCN(C)S(=O)(=O)O.
What is the InChIKey of 2-[[2-methoxy-4-[[[(E)-10-[[1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylpiperidin-2-yl]methyl-sulfoamino]-8-methyldec-6-enoyl]amino]methyl]phenoxy]carbonyl-methylamino]ethyl-methylsulfamic acid?
The InChIKey is XIVDVCFUBRIRMV-KLCVKJMQSA-N. The full InChI is InChI=1S/C49H76N6O14S2/c1-37(2)18-12-8-10-14-21-46(56)51-35-40-24-26-43(45(33-40)67-7)69-49(59)55-28-17-16-20-41(55)36-54(71(63,64)65)29-27-38(3)19-13-9-11-15-22-47(57)50-34-39-23-25-42(44(32-39)66-6)68-48(58)52(4)30-31-53(5)70(60,61)62/h12-13,18-19,23-26,32-33,37-38,41H,8-11,14-17,20-22,27-31,34-36H2,1-7H3,(H,50,57)(H,51,56)(H,60,61,62)(H,63,64,65)/b18-12+,19-13+.
What are the key properties of 2-[[2-methoxy-4-[[[(E)-10-[[1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylpiperidin-2-yl]methyl-sulfoamino]-8-methyldec-6-enoyl]amino]methyl]phenoxy]carbonyl-methylamino]ethyl-methylsulfamic acid?
2-[[2-methoxy-4-[[[(E)-10-[[1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylpiperidin-2-yl]methyl-sulfoamino]-8-methyldec-6-enoyl]amino]methyl]phenoxy]carbonyl-methylamino]ethyl-methylsulfamic acid has a molecular weight of 1037.31 g/mol, XLogP of 7.18, 30 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methoxy-4-[[[(E)-10-[[1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylpiperidin-2-yl]methyl-sulfoamino]-8-methyldec-6-enoyl]amino]methyl]phenoxy]carbonyl-methylamino]ethyl-methylsulfamic acid is sourced from PubChem (CID 130381239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).