(2S,9S,16S)-2,9,16-trimethyl-8,15-dioxo-N-[3-[2-(4-pentylphenoxy)ethyl-[3-[[(2S,9S,16S)-2,9,16-trimethyl-8,15-dioxohenicosanoyl]amino]propyl]amino]propyl]henicosanamide

C67H119N3O7 — CID 159586590

IUPAC(2S,9S,16S)-2,9,16-trimethyl-8,15-dioxo-N-[3-[2-(4-pentylphenoxy)ethyl-[3-[[(2S,9S,16S)-2,9,16-trimethyl-8,15-dioxohenicosanoyl]amino]propyl]amino]propyl]henicosanamide
SMILESCCCCCc1ccc(OCCN(CCCNC(=O)[C@@H](C)CCCCCC(=O)[C@@H](C)CCCCCC(=O)[C@@H](C)CCCCC)CCCNC(=O)[C@@H](C)CCCCCC(=O)[C@@H](C)CCCCCC(=O)[C@@H](C)CCCCC)cc1
InChIInChI=1S/C67H119N3O7/c1-10-13-20-33-54(4)62(71)40-27-16-23-35-56(6)64(73)42-29-18-25-37-58(8)66(75)68-48-31-50-70(52-53-77-61-46-44-60(45-47-61)39-22-15-12-3)51-32-49-69-67(76)59(9)38-26-19-30-43-65(74)57(7)36-24-17-28-41-63(72)55(5)34-21-14-11-2/h44-47,54-59H,10-43,48-53H2,1-9H3,(H,68,75)(H,69,76)/t54-,55-,56-,57-,58-,59-/m0/s1
InChIKeyFGVMBGMKSAFHDH-VKVONCCDSA-N
MW1078.70 g/mol
LogP16.17
Rot. Bonds54

About (2S,9S,16S)-2,9,16-trimethyl-8,15-dioxo-N-[3-[2-(4-pentylphenoxy)ethyl-[3-[[(2S,9S,16S)-2,9,16-trimethyl-8,15-dioxohenicosanoyl]amino]propyl]amino]propyl]henicosanamide

(2S,9S,16S)-2,9,16-trimethyl-8,15-dioxo-N-[3-[2-(4-pentylphenoxy)ethyl-[3-[[(2S,9S,16S)-2,9,16-trimethyl-8,15-dioxohenicosanoyl]amino]propyl]amino]propyl]henicosanamide (PubChem CID 159586590) has the molecular formula C67H119N3O7 and a molecular weight of 1078.70 g/mol. Its IUPAC name is (2S,9S,16S)-2,9,16-trimethyl-8,15-dioxo-N-[3-[2-(4-pentylphenoxy)ethyl-[3-[[(2S,9S,16S)-2,9,16-trimethyl-8,15-dioxohenicosanoyl]amino]propyl]amino]propyl]henicosanamide.

Molecular Properties

Compound Name(2S,9S,16S)-2,9,16-trimethyl-8,15-dioxo-N-[3-[2-(4-pentylphenoxy)ethyl-[3-[[(2S,9S,16S)-2,9,16-trimethyl-8,15-dioxohenicosanoyl]amino]propyl]amino]propyl]henicosanamide
PubChem CID159586590
Molecular FormulaC67H119N3O7
Molecular Weight1078.70 g/mol
Exact Mass1077.90
IUPAC Name(2S,9S,16S)-2,9,16-trimethyl-8,15-dioxo-N-[3-[2-(4-pentylphenoxy)ethyl-[3-[[(2S,9S,16S)-2,9,16-trimethyl-8,15-dioxohenicosanoyl]amino]propyl]amino]propyl]henicosanamide
SMILESCCCCCc1ccc(OCCN(CCCNC(=O)[C@@H](C)CCCCCC(=O)[C@@H](C)CCCCCC(=O)[C@@H](C)CCCCC)CCCNC(=O)[C@@H](C)CCCCCC(=O)[C@@H](C)CCCCCC(=O)[C@@H](C)CCCCC)cc1
InChIInChI=1S/C67H119N3O7/c1-10-13-20-33-54(4)62(71)40-27-16-23-35-56(6)64(73)42-29-18-25-37-58(8)66(75)68-48-31-50-70(52-53-77-61-46-44-60(45-47-61)39-22-15-12-3)51-32-49-69-67(76)59(9)38-26-19-30-43-65(74)57(7)36-24-17-28-41-63(72)55(5)34-21-14-11-2/h44-47,54-59H,10-43,48-53H2,1-9H3,(H,68,75)(H,69,76)/t54-,55-,56-,57-,58-,59-/m0/s1
InChIKeyFGVMBGMKSAFHDH-VKVONCCDSA-N
XLogP16.17
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds54
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001078.70
LogP ≤ 516.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,9S,16S)-2,9,16-trimethyl-8,15-dioxo-N-[3-[2-(4-pentylphenoxy)ethyl-[3-[[(2S,9S,16S)-2,9,16-trimethyl-8,15-dioxohenicosanoyl]amino]propyl]amino]propyl]henicosanamide with MolForge

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Related Compounds

(2S,9S)-N-[3-[3-[[(2S,9S)-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanoyl]amino]propyl-[2-(4-pentylphenoxy)ethyl]amino]propyl]-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanamide
CID 158658324
2-methyl-6-(4-pentoxyphenyl)hexan-3-one
CID 83932581
4-[4-[2-[dodecyl(propyl)amino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
CID 18319054
ethyl 3-[dodecyl-[2-[4-(4,4,4-trifluoro-3-hydroxybutyl)phenoxy]ethyl]amino]propanoate
CID 86757126
benzyl N-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-13-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]nonanoyl]amino]-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamate
CID 160808831
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
9-(4-hexoxyphenyl)-N-hydroxy-N-methylnonanamide
CID 14555680
4-[dodecyl-[2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]amino]butanoic acid
CID 18319046
(3S)-3-methyl-1-phenyltridecan-4-one
CID 157198847
6-(4-hexylphenoxy)hexyl 2-methylbutanoate
CID 59705797
(2S)-2-[(4-decoxyphenyl)methylamino]-N-[5-[[(2S)-2-[(4-decoxyphenyl)methylamino]-3-methylbutanoyl]amino]pentyl]-3-methylbutanamide
CID 122226234
[4-[6-[6-[4-(2-hexyldecanoyloxy)phenyl]hexyl-(4-hydroxybutyl)amino]hexyl]phenyl] 2-hexyldecanoate
CID 169242939

Frequently Asked Questions

What is the IUPAC name of (2S,9S,16S)-2,9,16-trimethyl-8,15-dioxo-N-[3-[2-(4-pentylphenoxy)ethyl-[3-[[(2S,9S,16S)-2,9,16-trimethyl-8,15-dioxohenicosanoyl]amino]propyl]amino]propyl]henicosanamide?
The IUPAC name of (2S,9S,16S)-2,9,16-trimethyl-8,15-dioxo-N-[3-[2-(4-pentylphenoxy)ethyl-[3-[[(2S,9S,16S)-2,9,16-trimethyl-8,15-dioxohenicosanoyl]amino]propyl]amino]propyl]henicosanamide (CID 159586590) is (2S,9S,16S)-2,9,16-trimethyl-8,15-dioxo-N-[3-[2-(4-pentylphenoxy)ethyl-[3-[[(2S,9S,16S)-2,9,16-trimethyl-8,15-dioxohenicosanoyl]amino]propyl]amino]propyl]henicosanamide.
What is the SMILES notation for (2S,9S,16S)-2,9,16-trimethyl-8,15-dioxo-N-[3-[2-(4-pentylphenoxy)ethyl-[3-[[(2S,9S,16S)-2,9,16-trimethyl-8,15-dioxohenicosanoyl]amino]propyl]amino]propyl]henicosanamide?
The canonical SMILES for (2S,9S,16S)-2,9,16-trimethyl-8,15-dioxo-N-[3-[2-(4-pentylphenoxy)ethyl-[3-[[(2S,9S,16S)-2,9,16-trimethyl-8,15-dioxohenicosanoyl]amino]propyl]amino]propyl]henicosanamide is CCCCCc1ccc(OCCN(CCCNC(=O)[C@@H](C)CCCCCC(=O)[C@@H](C)CCCCCC(=O)[C@@H](C)CCCCC)CCCNC(=O)[C@@H](C)CCCCCC(=O)[C@@H](C)CCCCCC(=O)[C@@H](C)CCCCC)cc1.
What is the InChIKey of (2S,9S,16S)-2,9,16-trimethyl-8,15-dioxo-N-[3-[2-(4-pentylphenoxy)ethyl-[3-[[(2S,9S,16S)-2,9,16-trimethyl-8,15-dioxohenicosanoyl]amino]propyl]amino]propyl]henicosanamide?
The InChIKey is FGVMBGMKSAFHDH-VKVONCCDSA-N. The full InChI is InChI=1S/C67H119N3O7/c1-10-13-20-33-54(4)62(71)40-27-16-23-35-56(6)64(73)42-29-18-25-37-58(8)66(75)68-48-31-50-70(52-53-77-61-46-44-60(45-47-61)39-22-15-12-3)51-32-49-69-67(76)59(9)38-26-19-30-43-65(74)57(7)36-24-17-28-41-63(72)55(5)34-21-14-11-2/h44-47,54-59H,10-43,48-53H2,1-9H3,(H,68,75)(H,69,76)/t54-,55-,56-,57-,58-,59-/m0/s1.
What are the key properties of (2S,9S,16S)-2,9,16-trimethyl-8,15-dioxo-N-[3-[2-(4-pentylphenoxy)ethyl-[3-[[(2S,9S,16S)-2,9,16-trimethyl-8,15-dioxohenicosanoyl]amino]propyl]amino]propyl]henicosanamide?
(2S,9S,16S)-2,9,16-trimethyl-8,15-dioxo-N-[3-[2-(4-pentylphenoxy)ethyl-[3-[[(2S,9S,16S)-2,9,16-trimethyl-8,15-dioxohenicosanoyl]amino]propyl]amino]propyl]henicosanamide has a molecular weight of 1078.70 g/mol, XLogP of 16.17, 54 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9S,16S)-2,9,16-trimethyl-8,15-dioxo-N-[3-[2-(4-pentylphenoxy)ethyl-[3-[[(2S,9S,16S)-2,9,16-trimethyl-8,15-dioxohenicosanoyl]amino]propyl]amino]propyl]henicosanamide is sourced from PubChem (CID 159586590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).