[4-[(3Z)-3-[2-(heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamoyloxymethyl)-2-(heptadecylcarbamoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(heptadecylcarbamoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl N-heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamate;molecular hydrogen

C102H170N8O10 — CID 176530079

IUPAC[4-[(3Z)-3-[2-(heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamoyloxymethyl)-2-(heptadecylcarbamoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(heptadecylcarbamoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl N-heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamate;molecular hydrogen
SMILESC=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=CNC(=O)OCC1(COC(=O)NCCCCCCCCCCCCCCCCC)N=c2/c(=C3\C(=O)C(c4ccc5cccc6c5c4NC(COC(=O)NC=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C)(COC(=O)NCCCCCCCCCCCCCCCCC)N6)=C3O)ccc3cccc(c23)N1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C102H102N8O10.34H2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-75-103-97(113)117-79-101(80-118-98(114)104-76-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)107-87-69-65-67-83-71-73-85(93(109-101)89(83)87)91-95(111)92(96(91)112)86-74-72-84-68-66-70-88-90(84)94(86)110-102(108-88,81-119-99(115)105-77-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)82-120-100(116)106-78-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h65-75,77,107-109,111H,1,3,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,76,78-82H2,2,4H3,(H,103,113)(H,104,114)(H,105,115)(H,106,116);34*1H/b92-86-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyBNAIJIYSIRJWQJ-TXORJPJESA-N
MW1668.53 g/mol
LogP28.92
Rot. Bonds43

About [4-[(3Z)-3-[2-(heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamoyloxymethyl)-2-(heptadecylcarbamoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(heptadecylcarbamoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl N-heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamate;molecular hydrogen

[4-[(3Z)-3-[2-(heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamoyloxymethyl)-2-(heptadecylcarbamoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(heptadecylcarbamoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl N-heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamate;molecular hydrogen (PubChem CID 176530079) has the molecular formula C102H170N8O10 and a molecular weight of 1668.53 g/mol. Its IUPAC name is [4-[(3Z)-3-[2-(heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamoyloxymethyl)-2-(heptadecylcarbamoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(heptadecylcarbamoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl N-heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamate;molecular hydrogen.

Molecular Properties

Compound Name[4-[(3Z)-3-[2-(heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamoyloxymethyl)-2-(heptadecylcarbamoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(heptadecylcarbamoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl N-heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamate;molecular hydrogen
PubChem CID176530079
Molecular FormulaC102H170N8O10
Molecular Weight1668.53 g/mol
Exact Mass1667.30
IUPAC Name[4-[(3Z)-3-[2-(heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamoyloxymethyl)-2-(heptadecylcarbamoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(heptadecylcarbamoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl N-heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamate;molecular hydrogen
SMILESC=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=CNC(=O)OCC1(COC(=O)NCCCCCCCCCCCCCCCCC)N=c2/c(=C3\C(=O)C(c4ccc5cccc6c5c4NC(COC(=O)NC=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C)(COC(=O)NCCCCCCCCCCCCCCCCC)N6)=C3O)ccc3cccc(c23)N1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C102H102N8O10.34H2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-75-103-97(113)117-79-101(80-118-98(114)104-76-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)107-87-69-65-67-83-71-73-85(93(109-101)89(83)87)91-95(111)92(96(91)112)86-74-72-84-68-66-70-88-90(84)94(86)110-102(108-88,81-119-99(115)105-77-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)82-120-100(116)106-78-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h65-75,77,107-109,111H,1,3,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,76,78-82H2,2,4H3,(H,103,113)(H,104,114)(H,105,115)(H,106,116);34*1H/b92-86-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyBNAIJIYSIRJWQJ-TXORJPJESA-N
XLogP28.92
TPSA239.07 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds43
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001668.53
LogP ≤ 528.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-[(3Z)-3-[2-(heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamoyloxymethyl)-2-(heptadecylcarbamoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(heptadecylcarbamoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl N-heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamate;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dihydroxycyclobut-3-ene-1,2-dione;[9-[(3Z)-2-hydroxy-3-[2-methyl-2-(octadecylcarbamoyloxymethyl)-3H-benzo[de]quinolin-9-ylidene]-4-oxocyclobuten-1-yl]-2-methyl-1,3-dihydrobenzo[de]quinolin-2-yl]methyl N-octadecylcarbamate;(2-methyl-1,3-dihydroperimidin-2-yl)methanol;bis((2-methyl-1,3-dihydroperimidin-2-yl)methyl N-octadecylcarbamate);octadecyl cyanate
CID 158326466
(4Z)-4-[2,2-bis(2-methylpropyl)-1H-perimidin-4-ylidene]-2-[(9Z)-9-[3-[(9Z)-9-[3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2,2-bis(2-methylpropyl)-3H-perimidin-4-yl]-3-hydroxycyclobut-2-en-1-one
CID 171731385
2,4-bis[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]cyclobuta-1,3-diene-1,3-diolate
CID 22095392
3-hydroxy-2-(1',1',5',5'-tetramethylspiro[1,3-dihydroperimidine-2,3'-cyclohexane]-4-yl)-4-(1',1',5',5'-tetramethylspiro[1H-perimidine-2,3'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;methane
CID 158562210
[4-[3-[2,2-bis(dodecanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(dodecanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl dodecanoate
CID 90743469
(4Z)-2-(3',5'-difluorospiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(3',5'-difluorospiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)-3-hydroxycyclobut-2-en-1-one
CID 157256714
[4-[3-[9-[3-[2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2,2-bis(hexanoyloxymethyl)-1,3-dihydroperimidin-4-yl]-2,4-dioxocyclobutyl]-2-(hexanoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl hexanoate
CID 91379526
3-hydroxy-2-(4'-pentylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl)-4-(4'-pentylspiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene)cyclobut-2-en-1-one;3-hydroxy-2-spiro[1,3-dihydroperimidine-2,2'-bicyclo[2.2.1]heptane]-4-yl-4-spiro[1H-perimidine-2,2'-bicyclo[2.2.1]heptane]-4-ylidenecyclobut-2-en-1-one
CID 161464856
(4Z)-3-hydroxy-2-(3-phenyl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-phenyl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobut-2-en-1-one
CID 140837673
3-hydroxy-2-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(2-methyl-3-naphthalen-1-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobut-2-en-1-one
CID 160538052
(4Z)-2-[3-(4-dodecylphenyl)-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-2-oxa-4-aza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one
CID 153475251
(4Z)-2-(2-benzyl-2-ethyl-1,3-dihydroperimidin-6-yl)-4-(2-benzyl-2-ethyl-1H-perimidin-6-ylidene)-3-hydroxycyclobut-2-en-1-one
CID 171729373

Frequently Asked Questions

What is the IUPAC name of [4-[(3Z)-3-[2-(heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamoyloxymethyl)-2-(heptadecylcarbamoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(heptadecylcarbamoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl N-heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamate;molecular hydrogen?
The IUPAC name of [4-[(3Z)-3-[2-(heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamoyloxymethyl)-2-(heptadecylcarbamoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(heptadecylcarbamoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl N-heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamate;molecular hydrogen (CID 176530079) is [4-[(3Z)-3-[2-(heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamoyloxymethyl)-2-(heptadecylcarbamoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(heptadecylcarbamoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl N-heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamate;molecular hydrogen.
What is the SMILES notation for [4-[(3Z)-3-[2-(heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamoyloxymethyl)-2-(heptadecylcarbamoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(heptadecylcarbamoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl N-heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamate;molecular hydrogen?
The canonical SMILES for [4-[(3Z)-3-[2-(heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamoyloxymethyl)-2-(heptadecylcarbamoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(heptadecylcarbamoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl N-heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamate;molecular hydrogen is C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=CNC(=O)OCC1(COC(=O)NCCCCCCCCCCCCCCCCC)N=c2/c(=C3\C(=O)C(c4ccc5cccc6c5c4NC(COC(=O)NC=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C)(COC(=O)NCCCCCCCCCCCCCCCCC)N6)=C3O)ccc3cccc(c23)N1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of [4-[(3Z)-3-[2-(heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamoyloxymethyl)-2-(heptadecylcarbamoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(heptadecylcarbamoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl N-heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamate;molecular hydrogen?
The InChIKey is BNAIJIYSIRJWQJ-TXORJPJESA-N. The full InChI is InChI=1S/C102H102N8O10.34H2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-75-103-97(113)117-79-101(80-118-98(114)104-76-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)107-87-69-65-67-83-71-73-85(93(109-101)89(83)87)91-95(111)92(96(91)112)86-74-72-84-68-66-70-88-90(84)94(86)110-102(108-88,81-119-99(115)105-77-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)82-120-100(116)106-78-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h65-75,77,107-109,111H,1,3,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,76,78-82H2,2,4H3,(H,103,113)(H,104,114)(H,105,115)(H,106,116);34*1H/b92-86-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of [4-[(3Z)-3-[2-(heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamoyloxymethyl)-2-(heptadecylcarbamoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(heptadecylcarbamoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl N-heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamate;molecular hydrogen?
[4-[(3Z)-3-[2-(heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamoyloxymethyl)-2-(heptadecylcarbamoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(heptadecylcarbamoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl N-heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamate;molecular hydrogen has a molecular weight of 1668.53 g/mol, XLogP of 28.92, 43 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3Z)-3-[2-(heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamoyloxymethyl)-2-(heptadecylcarbamoyloxymethyl)-1H-perimidin-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-(heptadecylcarbamoyloxymethyl)-1,3-dihydroperimidin-2-yl]methyl N-heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaenylcarbamate;molecular hydrogen is sourced from PubChem (CID 176530079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).