N-[3-[[11,17,23-tris[3-(benzoylcarbamothioylamino)propoxy]-2,8,14,20-tetrapentyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propylcarbamothioyl]benzamide

C92H112N8O8S4 — CID 177497571

IUPACN-[3-[[11,17,23-tris[3-(benzoylcarbamothioylamino)propoxy]-2,8,14,20-tetrapentyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propylcarbamothioyl]benzamide
SMILESCCCCCC1c2cc(OCCCNC(=S)NC(=O)c3ccccc3)cc(c2)C(CCCCC)c2cc(OCCCNC(=S)NC(=O)c3ccccc3)cc(c2)C(CCCCC)c2cc(OCCCNC(=S)NC(=O)c3ccccc3)cc(c2)C(CCCCC)c2cc(OCCCNC(=S)NC(=O)c3ccccc3)cc1c2
InChIInChI=1S/C92H112N8O8S4/c1-5-9-17-41-81-69-53-71(59-77(57-69)105-49-29-45-93-89(109)97-85(101)65-33-21-13-22-34-65)82(42-18-10-6-2)73-55-75(63-79(61-73)107-51-31-47-95-91(111)99-87(103)67-37-25-15-26-38-67)84(44-20-12-8-4)76-56-74(62-80(64-76)108-52-32-48-96-92(112)100-88(104)68-39-27-16-28-40-68)83(43-19-11-7-3)72-54-70(81)58-78(60-72)106-50-30-46-94-90(110)98-86(102)66-35-23-14-24-36-66/h13-16,21-28,33-40,53-64,81-84H,5-12,17-20,29-32,41-52H2,1-4H3,(H2,93,97,101,109)(H2,94,98,102,110)(H2,95,99,103,111)(H2,96,100,104,112)
InChIKeyGABLZCVRWPFDDV-UHFFFAOYSA-N
MW1586.22 g/mol
LogP19.14
Rot. Bonds40

About N-[3-[[11,17,23-tris[3-(benzoylcarbamothioylamino)propoxy]-2,8,14,20-tetrapentyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propylcarbamothioyl]benzamide

N-[3-[[11,17,23-tris[3-(benzoylcarbamothioylamino)propoxy]-2,8,14,20-tetrapentyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propylcarbamothioyl]benzamide (PubChem CID 177497571) has the molecular formula C92H112N8O8S4 and a molecular weight of 1586.22 g/mol. Its IUPAC name is N-[3-[[11,17,23-tris[3-(benzoylcarbamothioylamino)propoxy]-2,8,14,20-tetrapentyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propylcarbamothioyl]benzamide.

Molecular Properties

Compound NameN-[3-[[11,17,23-tris[3-(benzoylcarbamothioylamino)propoxy]-2,8,14,20-tetrapentyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propylcarbamothioyl]benzamide
PubChem CID177497571
Molecular FormulaC92H112N8O8S4
Molecular Weight1586.22 g/mol
Exact Mass1584.75
IUPAC NameN-[3-[[11,17,23-tris[3-(benzoylcarbamothioylamino)propoxy]-2,8,14,20-tetrapentyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propylcarbamothioyl]benzamide
SMILESCCCCCC1c2cc(OCCCNC(=S)NC(=O)c3ccccc3)cc(c2)C(CCCCC)c2cc(OCCCNC(=S)NC(=O)c3ccccc3)cc(c2)C(CCCCC)c2cc(OCCCNC(=S)NC(=O)c3ccccc3)cc(c2)C(CCCCC)c2cc(OCCCNC(=S)NC(=O)c3ccccc3)cc1c2
InChIInChI=1S/C92H112N8O8S4/c1-5-9-17-41-81-69-53-71(59-77(57-69)105-49-29-45-93-89(109)97-85(101)65-33-21-13-22-34-65)82(42-18-10-6-2)73-55-75(63-79(61-73)107-51-31-47-95-91(111)99-87(103)67-37-25-15-26-38-67)84(44-20-12-8-4)76-56-74(62-80(64-76)108-52-32-48-96-92(112)100-88(104)68-39-27-16-28-40-68)83(43-19-11-7-3)72-54-70(81)58-78(60-72)106-50-30-46-94-90(110)98-86(102)66-35-23-14-24-36-66/h13-16,21-28,33-40,53-64,81-84H,5-12,17-20,29-32,41-52H2,1-4H3,(H2,93,97,101,109)(H2,94,98,102,110)(H2,95,99,103,111)(H2,96,100,104,112)
InChIKeyGABLZCVRWPFDDV-UHFFFAOYSA-N
XLogP19.14
TPSA201.44 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds40
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001586.22
LogP ≤ 519.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[3-[[11,17,23-tris[3-(benzoylcarbamothioylamino)propoxy]-2,8,14,20-tetrapentyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propylcarbamothioyl]benzamide with MolForge

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Related Compounds

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CID 18822939
3-methoxy-N-(pentylcarbamothioyl)benzamide
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N-(ethylcarbamothioyl)-4-hexoxybenzamide
CID 4934176
N-(3-hydroxypropylcarbamothioyl)benzamide
CID 4927187
N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide
CID 134087190
N-[2-(diethylamino)ethylcarbamothioyl]-4-hexoxybenzamide
CID 17218552
3,5-dimethoxy-N-(pentylcarbamothioyl)benzamide
CID 18822912
diethyl 4-[2-[3-(benzoylcarbamothioylamino)propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10053655
N-butyl-3-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 17197253
3,4-dimethoxy-N-(pentylcarbamothioyl)benzamide
CID 18822911

Frequently Asked Questions

What is the IUPAC name of N-[3-[[11,17,23-tris[3-(benzoylcarbamothioylamino)propoxy]-2,8,14,20-tetrapentyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propylcarbamothioyl]benzamide?
The IUPAC name of N-[3-[[11,17,23-tris[3-(benzoylcarbamothioylamino)propoxy]-2,8,14,20-tetrapentyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propylcarbamothioyl]benzamide (CID 177497571) is N-[3-[[11,17,23-tris[3-(benzoylcarbamothioylamino)propoxy]-2,8,14,20-tetrapentyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propylcarbamothioyl]benzamide.
What is the SMILES notation for N-[3-[[11,17,23-tris[3-(benzoylcarbamothioylamino)propoxy]-2,8,14,20-tetrapentyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propylcarbamothioyl]benzamide?
The canonical SMILES for N-[3-[[11,17,23-tris[3-(benzoylcarbamothioylamino)propoxy]-2,8,14,20-tetrapentyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propylcarbamothioyl]benzamide is CCCCCC1c2cc(OCCCNC(=S)NC(=O)c3ccccc3)cc(c2)C(CCCCC)c2cc(OCCCNC(=S)NC(=O)c3ccccc3)cc(c2)C(CCCCC)c2cc(OCCCNC(=S)NC(=O)c3ccccc3)cc(c2)C(CCCCC)c2cc(OCCCNC(=S)NC(=O)c3ccccc3)cc1c2.
What is the InChIKey of N-[3-[[11,17,23-tris[3-(benzoylcarbamothioylamino)propoxy]-2,8,14,20-tetrapentyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propylcarbamothioyl]benzamide?
The InChIKey is GABLZCVRWPFDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H112N8O8S4/c1-5-9-17-41-81-69-53-71(59-77(57-69)105-49-29-45-93-89(109)97-85(101)65-33-21-13-22-34-65)82(42-18-10-6-2)73-55-75(63-79(61-73)107-51-31-47-95-91(111)99-87(103)67-37-25-15-26-38-67)84(44-20-12-8-4)76-56-74(62-80(64-76)108-52-32-48-96-92(112)100-88(104)68-39-27-16-28-40-68)83(43-19-11-7-3)72-54-70(81)58-78(60-72)106-50-30-46-94-90(110)98-86(102)66-35-23-14-24-36-66/h13-16,21-28,33-40,53-64,81-84H,5-12,17-20,29-32,41-52H2,1-4H3,(H2,93,97,101,109)(H2,94,98,102,110)(H2,95,99,103,111)(H2,96,100,104,112).
What are the key properties of N-[3-[[11,17,23-tris[3-(benzoylcarbamothioylamino)propoxy]-2,8,14,20-tetrapentyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propylcarbamothioyl]benzamide?
N-[3-[[11,17,23-tris[3-(benzoylcarbamothioylamino)propoxy]-2,8,14,20-tetrapentyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propylcarbamothioyl]benzamide has a molecular weight of 1586.22 g/mol, XLogP of 19.14, 40 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[11,17,23-tris[3-(benzoylcarbamothioylamino)propoxy]-2,8,14,20-tetrapentyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propylcarbamothioyl]benzamide is sourced from PubChem (CID 177497571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).