N-[8-[6-[8-[benzoyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2-pentyl-3-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-butyl-2-octylcyclohexyl]octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)benzamide

C93H149N5O8 — CID 91509452

IUPACN-[8-[6-[8-[benzoyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2-pentyl-3-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-butyl-2-octylcyclohexyl]octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)benzamide
SMILESCCCCCCCCC1C(CCCC)CCC(CCCCCCCCN(C(=O)c2ccccc2)c2cc(O)n(CCCCCCCCC3C(CCCCCCCCN4C(=O)C=CC4=O)CCC(CCC)C3CCCCC)c2O)C1CCCCCCCCN(C(=O)c1ccccc1)c1cc(O)n(CCC)c1O
InChIInChI=1S/C93H149N5O8/c1-6-11-14-15-26-42-58-81-75(50-13-8-3)63-64-77(83(81)60-44-27-18-22-30-46-68-94(90(103)78-53-38-33-39-54-78)84-72-88(101)97(67-10-5)92(84)105)52-37-24-16-20-29-45-69-95(91(104)79-55-40-34-41-56-79)85-73-89(102)98(93(85)106)71-48-32-23-19-28-43-59-82-76(62-61-74(49-9-4)80(82)57-35-12-7-2)51-36-25-17-21-31-47-70-96-86(99)65-66-87(96)100/h33-34,38-41,53-56,65-66,72-77,80-83,101-102,105-106H,6-32,35-37,42-52,57-64,67-71H2,1-5H3
InChIKeyCKBBRNPNOUGXNB-UHFFFAOYSA-N
MW1465.24 g/mol
LogP25.20
Rot. Bonds58

About N-[8-[6-[8-[benzoyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2-pentyl-3-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-butyl-2-octylcyclohexyl]octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)benzamide

N-[8-[6-[8-[benzoyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2-pentyl-3-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-butyl-2-octylcyclohexyl]octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)benzamide (PubChem CID 91509452) has the molecular formula C93H149N5O8 and a molecular weight of 1465.24 g/mol. Its IUPAC name is N-[8-[6-[8-[benzoyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2-pentyl-3-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-butyl-2-octylcyclohexyl]octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)benzamide.

Molecular Properties

Compound NameN-[8-[6-[8-[benzoyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2-pentyl-3-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-butyl-2-octylcyclohexyl]octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)benzamide
PubChem CID91509452
Molecular FormulaC93H149N5O8
Molecular Weight1465.24 g/mol
Exact Mass1464.14
IUPAC NameN-[8-[6-[8-[benzoyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2-pentyl-3-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-butyl-2-octylcyclohexyl]octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)benzamide
SMILESCCCCCCCCC1C(CCCC)CCC(CCCCCCCCN(C(=O)c2ccccc2)c2cc(O)n(CCCCCCCCC3C(CCCCCCCCN4C(=O)C=CC4=O)CCC(CCC)C3CCCCC)c2O)C1CCCCCCCCN(C(=O)c1ccccc1)c1cc(O)n(CCC)c1O
InChIInChI=1S/C93H149N5O8/c1-6-11-14-15-26-42-58-81-75(50-13-8-3)63-64-77(83(81)60-44-27-18-22-30-46-68-94(90(103)78-53-38-33-39-54-78)84-72-88(101)97(67-10-5)92(84)105)52-37-24-16-20-29-45-69-95(91(104)79-55-40-34-41-56-79)85-73-89(102)98(93(85)106)71-48-32-23-19-28-43-59-82-76(62-61-74(49-9-4)80(82)57-35-12-7-2)51-36-25-17-21-31-47-70-96-86(99)65-66-87(96)100/h33-34,38-41,53-56,65-66,72-77,80-83,101-102,105-106H,6-32,35-37,42-52,57-64,67-71H2,1-5H3
InChIKeyCKBBRNPNOUGXNB-UHFFFAOYSA-N
XLogP25.20
TPSA168.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds58
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001465.24
LogP ≤ 525.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[8-[6-[8-[benzoyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2-pentyl-3-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-butyl-2-octylcyclohexyl]octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[8-[6-[8-[benzoyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2-pentyl-3-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-butyl-2-octylcyclohexyl]octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)benzamide?
The IUPAC name of N-[8-[6-[8-[benzoyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2-pentyl-3-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-butyl-2-octylcyclohexyl]octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)benzamide (CID 91509452) is N-[8-[6-[8-[benzoyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2-pentyl-3-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-butyl-2-octylcyclohexyl]octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)benzamide.
What is the SMILES notation for N-[8-[6-[8-[benzoyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2-pentyl-3-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-butyl-2-octylcyclohexyl]octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)benzamide?
The canonical SMILES for N-[8-[6-[8-[benzoyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2-pentyl-3-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-butyl-2-octylcyclohexyl]octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)benzamide is CCCCCCCCC1C(CCCC)CCC(CCCCCCCCN(C(=O)c2ccccc2)c2cc(O)n(CCCCCCCCC3C(CCCCCCCCN4C(=O)C=CC4=O)CCC(CCC)C3CCCCC)c2O)C1CCCCCCCCN(C(=O)c1ccccc1)c1cc(O)n(CCC)c1O.
What is the InChIKey of N-[8-[6-[8-[benzoyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2-pentyl-3-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-butyl-2-octylcyclohexyl]octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)benzamide?
The InChIKey is CKBBRNPNOUGXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H149N5O8/c1-6-11-14-15-26-42-58-81-75(50-13-8-3)63-64-77(83(81)60-44-27-18-22-30-46-68-94(90(103)78-53-38-33-39-54-78)84-72-88(101)97(67-10-5)92(84)105)52-37-24-16-20-29-45-69-95(91(104)79-55-40-34-41-56-79)85-73-89(102)98(93(85)106)71-48-32-23-19-28-43-59-82-76(62-61-74(49-9-4)80(82)57-35-12-7-2)51-36-25-17-21-31-47-70-96-86(99)65-66-87(96)100/h33-34,38-41,53-56,65-66,72-77,80-83,101-102,105-106H,6-32,35-37,42-52,57-64,67-71H2,1-5H3.
What are the key properties of N-[8-[6-[8-[benzoyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2-pentyl-3-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-butyl-2-octylcyclohexyl]octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)benzamide?
N-[8-[6-[8-[benzoyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2-pentyl-3-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-butyl-2-octylcyclohexyl]octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)benzamide has a molecular weight of 1465.24 g/mol, XLogP of 25.20, 58 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[6-[8-[benzoyl-[1-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-2-pentyl-3-propylcyclohexyl]octyl]-2,5-dihydroxypyrrol-3-yl]amino]octyl]-3-butyl-2-octylcyclohexyl]octyl]-N-(2,5-dihydroxy-1-propylpyrrol-3-yl)benzamide is sourced from PubChem (CID 91509452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).