4-methoxy-N-[3-[[38,39,40,41,42-pentakis[3-[(4-methoxypyridine-2-carbonyl)amino]propoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]propyl]pyridine-2-carboxamide;methylsulfinylmethane — IUPAC name, SMILES, InChIKey & properties

Name: 4-methoxy-N-[3-[[38,39,40,41,42-pentakis[3-[(4-methoxypyridine-2-carbonyl)amino]propoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]propyl]pyridine-2-carboxamide;methylsulfinylmethane — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-methoxy-N-[3-[[38,39,40,41,42-pentakis[3-[(4-methoxypyridine-2-carbonyl)amino]propoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]propyl]pyridine-2-carboxamide;methylsulfinylmethane

4-methoxy-N-[3-[[38,39,40,41,42-pentakis[3-[(4-methoxypyridine-2-carbonyl)amino]propoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]propyl]pyridine-2-carboxamide;methylsulfinylmethane (PubChem CID 139161365) has the molecular formula C106H120N12O20S2 and a molecular weight of 1946.32 g/mol. Its IUPAC name is 4-methoxy-N-[3-[[38,39,40,41,42-pentakis[3-[(4-methoxypyridine-2-carbonyl)amino]propoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]propyl]pyridine-2-carboxamide;methylsulfinylmethane.

Molecular Properties

Compound Name	4-methoxy-N-[3-[[38,39,40,41,42-pentakis[3-[(4-methoxypyridine-2-carbonyl)amino]propoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]propyl]pyridine-2-carboxamide;methylsulfinylmethane
PubChem CID	139161365
Molecular Formula	C106H120N12O20S2
Molecular Weight	1946.32 g/mol
Exact Mass	1944.82
IUPAC Name	4-methoxy-N-[3-[[38,39,40,41,42-pentakis[3-[(4-methoxypyridine-2-carbonyl)amino]propoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]propyl]pyridine-2-carboxamide;methylsulfinylmethane
SMILES	COc1ccnc(C(=O)NCCCOc2c3cccc2Cc2cccc(c2OCCCNC(=O)c2cc(OC)ccn2)Cc2cccc(c2OCCCNC(=O)c2cc(OC)ccn2)Cc2cccc(c2OCCCNC(=O)c2cc(OC)ccn2)Cc2cccc(c2OCCCNC(=O)c2cc(OC)ccn2)Cc2cccc(c2OCCCNC(=O)c2cc(OC)ccn2)C3)c1.CS(C)=O.CS(C)=O
InChI	InChI=1S/C102H108N12O18.2C2H6OS/c1-121-79-31-43-103-85(61-79)97(115)109-37-13-49-127-91-67-19-7-20-68(91)56-70-22-9-24-72(93(70)129-51-15-39-111-99(117)87-63-81(123-3)33-45-105-87)58-74-26-11-28-76(95(74)131-53-17-41-113-101(119)89-65-83(125-5)35-47-107-89)60-78-30-12-29-77(96(78)132-54-18-42-114-102(120)90-66-84(126-6)36-48-108-90)59-75-27-10-25-73(94(75)130-52-16-40-112-100(118)88-64-82(124-4)34-46-106-88)57-71-23-8-21-69(55-67)92(71)128-50-14-38-110-98(116)86-62-80(122-2)32-44-104-86;21-4(2)3/h7-12,19-36,43-48,61-66H,13-18,37-42,49-60H2,1-6H3,(H,109,115)(H,110,116)(H,111,117)(H,112,118)(H,113,119)(H,114,120);21-2H3
InChIKey	KNCRFSJNSMYSSI-UHFFFAOYSA-N
XLogP	13.15
TPSA	396.84 Å²
H-Bond Donors	6
H-Bond Acceptors	26
Rotatable Bonds	42
Heavy Atoms	140
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1946.32
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Analyze 4-methoxy-N-[3-[[38,39,40,41,42-pentakis[3-[(4-methoxypyridine-2-carbonyl)amino]propoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]propyl]pyridine-2-carboxamide;methylsulfinylmethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-[[38,39,40,41,42-pentakis[3-[(4-methoxypyridine-2-carbonyl)amino]propoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]propyl]pyridine-2-carboxamide;methylsulfinylmethane?

The IUPAC name of 4-methoxy-N-[3-[[38,39,40,41,42-pentakis[3-[(4-methoxypyridine-2-carbonyl)amino]propoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]propyl]pyridine-2-carboxamide;methylsulfinylmethane (CID 139161365) is 4-methoxy-N-[3-[[38,39,40,41,42-pentakis[3-[(4-methoxypyridine-2-carbonyl)amino]propoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]propyl]pyridine-2-carboxamide;methylsulfinylmethane.

What is the SMILES notation for 4-methoxy-N-[3-[[38,39,40,41,42-pentakis[3-[(4-methoxypyridine-2-carbonyl)amino]propoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]propyl]pyridine-2-carboxamide;methylsulfinylmethane?

The canonical SMILES for 4-methoxy-N-[3-[[38,39,40,41,42-pentakis[3-[(4-methoxypyridine-2-carbonyl)amino]propoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]propyl]pyridine-2-carboxamide;methylsulfinylmethane is COc1ccnc(C(=O)NCCCOc2c3cccc2Cc2cccc(c2OCCCNC(=O)c2cc(OC)ccn2)Cc2cccc(c2OCCCNC(=O)c2cc(OC)ccn2)Cc2cccc(c2OCCCNC(=O)c2cc(OC)ccn2)Cc2cccc(c2OCCCNC(=O)c2cc(OC)ccn2)Cc2cccc(c2OCCCNC(=O)c2cc(OC)ccn2)C3)c1.CS(C)=O.CS(C)=O.

What is the InChIKey of 4-methoxy-N-[3-[[38,39,40,41,42-pentakis[3-[(4-methoxypyridine-2-carbonyl)amino]propoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]propyl]pyridine-2-carboxamide;methylsulfinylmethane?

The InChIKey is KNCRFSJNSMYSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H108N12O18.2C2H6OS/c1-121-79-31-43-103-85(61-79)97(115)109-37-13-49-127-91-67-19-7-20-68(91)56-70-22-9-24-72(93(70)129-51-15-39-111-99(117)87-63-81(123-3)33-45-105-87)58-74-26-11-28-76(95(74)131-53-17-41-113-101(119)89-65-83(125-5)35-47-107-89)60-78-30-12-29-77(96(78)132-54-18-42-114-102(120)90-66-84(126-6)36-48-108-90)59-75-27-10-25-73(94(75)130-52-16-40-112-100(118)88-64-82(124-4)34-46-106-88)57-71-23-8-21-69(55-67)92(71)128-50-14-38-110-98(116)86-62-80(122-2)32-44-104-86;2*1-4(2)3/h7-12,19-36,43-48,61-66H,13-18,37-42,49-60H2,1-6H3,(H,109,115)(H,110,116)(H,111,117)(H,112,118)(H,113,119)(H,114,120);2*1-2H3.

What are the key properties of 4-methoxy-N-[3-[[38,39,40,41,42-pentakis[3-[(4-methoxypyridine-2-carbonyl)amino]propoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]propyl]pyridine-2-carboxamide;methylsulfinylmethane?

Where does this data come from?

All data for 4-methoxy-N-[3-[[38,39,40,41,42-pentakis[3-[(4-methoxypyridine-2-carbonyl)amino]propoxy]-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]propyl]pyridine-2-carboxamide;methylsulfinylmethane is sourced from PubChem (CID 139161365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).