N-[8-[2-[8-[[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dihexylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-2-methylprop-2-enamide

C117H200N6O10 — CID 90784418

IUPACN-[8-[2-[8-[[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dihexylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)N(CCCCCCCCC1CCC(CCC)C(CCCCCCC)C1CCCCCCCCN(C(=O)C(=C)C)c1cc(O)n(CCCCCCCCC2C(CCCCCCCCN3C(=O)C=CC3=O)CCC(CCCCCC)C2CCCCCC)c1O)c1cc(O)n(CCCCCCCCC2C(CCCCCCCCN3C(=O)C=CC3=O)CCC(CC)C2CCC)c1O
InChIInChI=1S/C117H200N6O10/c1-11-17-20-35-53-70-101-95(63-14-4)76-77-98(67-50-36-23-29-42-57-84-118(114(130)92(7)8)106-90-112(128)122(116(106)132)88-61-46-33-27-39-54-71-102-96(75-74-94(16-6)100(102)64-15-5)66-49-37-24-30-44-59-86-120-108(124)80-81-109(120)125)103(101)72-55-40-26-32-43-58-85-119(115(131)93(9)10)107-91-113(129)123(117(107)133)89-62-47-34-28-41-56-73-105-99(68-51-38-25-31-45-60-87-121-110(126)82-83-111(121)127)79-78-97(65-48-21-18-12-2)104(105)69-52-22-19-13-3/h80-83,90-91,94-105,128-129,132-133H,7,9,11-79,84-89H2,1-6,8,10H3
InChIKeyZMOCRCKHOKUMDT-UHFFFAOYSA-N
MW1850.92 g/mol
LogP31.95
Rot. Bonds79

About N-[8-[2-[8-[[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dihexylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-2-methylprop-2-enamide

N-[8-[2-[8-[[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dihexylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-2-methylprop-2-enamide (PubChem CID 90784418) has the molecular formula C117H200N6O10 and a molecular weight of 1850.92 g/mol. Its IUPAC name is N-[8-[2-[8-[[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dihexylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[8-[2-[8-[[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dihexylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-2-methylprop-2-enamide
PubChem CID90784418
Molecular FormulaC117H200N6O10
Molecular Weight1850.92 g/mol
Exact Mass1849.53
IUPAC NameN-[8-[2-[8-[[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dihexylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)N(CCCCCCCCC1CCC(CCC)C(CCCCCCC)C1CCCCCCCCN(C(=O)C(=C)C)c1cc(O)n(CCCCCCCCC2C(CCCCCCCCN3C(=O)C=CC3=O)CCC(CCCCCC)C2CCCCCC)c1O)c1cc(O)n(CCCCCCCCC2C(CCCCCCCCN3C(=O)C=CC3=O)CCC(CC)C2CCC)c1O
InChIInChI=1S/C117H200N6O10/c1-11-17-20-35-53-70-101-95(63-14-4)76-77-98(67-50-36-23-29-42-57-84-118(114(130)92(7)8)106-90-112(128)122(116(106)132)88-61-46-33-27-39-54-71-102-96(75-74-94(16-6)100(102)64-15-5)66-49-37-24-30-44-59-86-120-108(124)80-81-109(120)125)103(101)72-55-40-26-32-43-58-85-119(115(131)93(9)10)107-91-113(129)123(117(107)133)89-62-47-34-28-41-56-73-105-99(68-51-38-25-31-45-60-87-121-110(126)82-83-111(121)127)79-78-97(65-48-21-18-12-2)104(105)69-52-22-19-13-3/h80-83,90-91,94-105,128-129,132-133H,7,9,11-79,84-89H2,1-6,8,10H3
InChIKeyZMOCRCKHOKUMDT-UHFFFAOYSA-N
XLogP31.95
TPSA206.16 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds79
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001850.92
LogP ≤ 531.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[8-[2-[8-[[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dihexylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-2-methylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[8-[2-[8-[[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dihexylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-2-methylprop-2-enamide?
The IUPAC name of N-[8-[2-[8-[[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dihexylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-2-methylprop-2-enamide (CID 90784418) is N-[8-[2-[8-[[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dihexylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[8-[2-[8-[[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dihexylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-2-methylprop-2-enamide?
The canonical SMILES for N-[8-[2-[8-[[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dihexylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-2-methylprop-2-enamide is C=C(C)C(=O)N(CCCCCCCCC1CCC(CCC)C(CCCCCCC)C1CCCCCCCCN(C(=O)C(=C)C)c1cc(O)n(CCCCCCCCC2C(CCCCCCCCN3C(=O)C=CC3=O)CCC(CCCCCC)C2CCCCCC)c1O)c1cc(O)n(CCCCCCCCC2C(CCCCCCCCN3C(=O)C=CC3=O)CCC(CC)C2CCC)c1O.
What is the InChIKey of N-[8-[2-[8-[[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dihexylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-2-methylprop-2-enamide?
The InChIKey is ZMOCRCKHOKUMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C117H200N6O10/c1-11-17-20-35-53-70-101-95(63-14-4)76-77-98(67-50-36-23-29-42-57-84-118(114(130)92(7)8)106-90-112(128)122(116(106)132)88-61-46-33-27-39-54-71-102-96(75-74-94(16-6)100(102)64-15-5)66-49-37-24-30-44-59-86-120-108(124)80-81-109(120)125)103(101)72-55-40-26-32-43-58-85-119(115(131)93(9)10)107-91-113(129)123(117(107)133)89-62-47-34-28-41-56-73-105-99(68-51-38-25-31-45-60-87-121-110(126)82-83-111(121)127)79-78-97(65-48-21-18-12-2)104(105)69-52-22-19-13-3/h80-83,90-91,94-105,128-129,132-133H,7,9,11-79,84-89H2,1-6,8,10H3.
What are the key properties of N-[8-[2-[8-[[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dihexylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-2-methylprop-2-enamide?
N-[8-[2-[8-[[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dihexylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-2-methylprop-2-enamide has a molecular weight of 1850.92 g/mol, XLogP of 31.95, 79 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[2-[8-[[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2,3-dihexylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-(2-methylprop-2-enoyl)amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]-2-methylprop-2-enamide is sourced from PubChem (CID 90784418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).