N-[8-[2-[8-[acetyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-pentylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide

C117H204N6O10 — CID 90749756

IUPACN-[8-[2-[8-[acetyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-pentylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide
SMILESCCCCCCCCC1C(CC)CCC(CCCCCCCCN2C(=O)C=CC2=O)C1CCCCCCCCn1c(O)cc(N(CCCCCCCCC2CCC(CCC)C(CCCCCCC)C2CCCCCCCCN(C(C)=O)c2cc(O)n(CCCCCCCCC3C(CCCCCCCCN4C(=O)C=CC4=O)CCC(CCCCCC)C3CCCCC)c2O)C(C)=O)c1O
InChIInChI=1S/C117H204N6O10/c1-9-15-19-22-39-55-71-102-96(14-6)76-77-98(67-51-37-24-30-45-61-88-120-110(126)82-83-111(120)127)104(102)73-56-40-27-33-47-63-90-122-114(130)92-108(116(122)132)118(94(7)124)86-59-43-29-23-36-52-68-100-79-78-97(65-13-5)103(72-54-35-20-16-10-2)106(100)74-57-41-26-32-44-60-87-119(95(8)125)109-93-115(131)123(117(109)133)91-64-48-34-28-42-58-75-107-101(69-53-38-25-31-46-62-89-121-112(128)84-85-113(121)129)81-80-99(66-50-21-17-11-3)105(107)70-49-18-12-4/h82-85,92-93,96-107,130-133H,9-81,86-91H2,1-8H3
InChIKeyFDYPRKAWYFLAPF-UHFFFAOYSA-N
MW1854.95 g/mol
LogP32.40
Rot. Bonds81

About N-[8-[2-[8-[acetyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-pentylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide

N-[8-[2-[8-[acetyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-pentylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide (PubChem CID 90749756) has the molecular formula C117H204N6O10 and a molecular weight of 1854.95 g/mol. Its IUPAC name is N-[8-[2-[8-[acetyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-pentylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide.

Molecular Properties

Compound NameN-[8-[2-[8-[acetyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-pentylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide
PubChem CID90749756
Molecular FormulaC117H204N6O10
Molecular Weight1854.95 g/mol
Exact Mass1853.56
IUPAC NameN-[8-[2-[8-[acetyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-pentylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide
SMILESCCCCCCCCC1C(CC)CCC(CCCCCCCCN2C(=O)C=CC2=O)C1CCCCCCCCn1c(O)cc(N(CCCCCCCCC2CCC(CCC)C(CCCCCCC)C2CCCCCCCCN(C(C)=O)c2cc(O)n(CCCCCCCCC3C(CCCCCCCCN4C(=O)C=CC4=O)CCC(CCCCCC)C3CCCCC)c2O)C(C)=O)c1O
InChIInChI=1S/C117H204N6O10/c1-9-15-19-22-39-55-71-102-96(14-6)76-77-98(67-51-37-24-30-45-61-88-120-110(126)82-83-111(120)127)104(102)73-56-40-27-33-47-63-90-122-114(130)92-108(116(122)132)118(94(7)124)86-59-43-29-23-36-52-68-100-79-78-97(65-13-5)103(72-54-35-20-16-10-2)106(100)74-57-41-26-32-44-60-87-119(95(8)125)109-93-115(131)123(117(109)133)91-64-48-34-28-42-58-75-107-101(69-53-38-25-31-46-62-89-121-112(128)84-85-113(121)129)81-80-99(66-50-21-17-11-3)105(107)70-49-18-12-4/h82-85,92-93,96-107,130-133H,9-81,86-91H2,1-8H3
InChIKeyFDYPRKAWYFLAPF-UHFFFAOYSA-N
XLogP32.40
TPSA206.16 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds81
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001854.95
LogP ≤ 532.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[8-[2-[8-[acetyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-pentylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[8-[2-[8-[acetyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-pentylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide?
The IUPAC name of N-[8-[2-[8-[acetyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-pentylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide (CID 90749756) is N-[8-[2-[8-[acetyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-pentylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide.
What is the SMILES notation for N-[8-[2-[8-[acetyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-pentylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide?
The canonical SMILES for N-[8-[2-[8-[acetyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-pentylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide is CCCCCCCCC1C(CC)CCC(CCCCCCCCN2C(=O)C=CC2=O)C1CCCCCCCCn1c(O)cc(N(CCCCCCCCC2CCC(CCC)C(CCCCCCC)C2CCCCCCCCN(C(C)=O)c2cc(O)n(CCCCCCCCC3C(CCCCCCCCN4C(=O)C=CC4=O)CCC(CCCCCC)C3CCCCC)c2O)C(C)=O)c1O.
What is the InChIKey of N-[8-[2-[8-[acetyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-pentylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide?
The InChIKey is FDYPRKAWYFLAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C117H204N6O10/c1-9-15-19-22-39-55-71-102-96(14-6)76-77-98(67-51-37-24-30-45-61-88-120-110(126)82-83-111(120)127)104(102)73-56-40-27-33-47-63-90-122-114(130)92-108(116(122)132)118(94(7)124)86-59-43-29-23-36-52-68-100-79-78-97(65-13-5)103(72-54-35-20-16-10-2)106(100)74-57-41-26-32-44-60-87-119(95(8)125)109-93-115(131)123(117(109)133)91-64-48-34-28-42-58-75-107-101(69-53-38-25-31-46-62-89-121-112(128)84-85-113(121)129)81-80-99(66-50-21-17-11-3)105(107)70-49-18-12-4/h82-85,92-93,96-107,130-133H,9-81,86-91H2,1-8H3.
What are the key properties of N-[8-[2-[8-[acetyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-pentylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide?
N-[8-[2-[8-[acetyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-pentylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide has a molecular weight of 1854.95 g/mol, XLogP of 32.40, 81 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[2-[8-[acetyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-pentylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-heptyl-4-propylcyclohexyl]octyl]-N-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-ethyl-2-octylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]acetamide is sourced from PubChem (CID 90749756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).