[12-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-didodecoxy-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-12-oxododecan-2-yl]-trimethylazanium

C71H114N5O8+ — CID 101103315

IUPAC[12-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-didodecoxy-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-12-oxododecan-2-yl]-trimethylazanium
SMILESCCCCCCCCCCCCOC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCCCC(C)[N+](C)(C)C)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C71H113N5O8/c1-7-9-11-13-15-17-19-24-28-41-53-83-67(78)52-51-62(71(82)84-54-42-29-25-20-18-16-14-12-10-8-2)73-69(80)64(56-60-46-36-31-37-47-60)75-70(81)65(57-61-48-38-32-39-49-61)74-68(79)63(55-59-44-34-30-35-45-59)72-66(77)50-40-27-23-21-22-26-33-43-58(3)76(4,5)6/h30-32,34-39,44-49,58,62-65H,7-29,33,40-43,50-57H2,1-6H3,(H3-,72,73,74,75,77,79,80,81)/p+1/t58?,62-,63-,64-,65-/m0/s1
InChIKeyFJXGKQPCPNSEAO-WYAXWBSCSA-O
MW1165.72 g/mol
LogP13.97
Rot. Bonds50

About [12-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-didodecoxy-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-12-oxododecan-2-yl]-trimethylazanium

[12-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-didodecoxy-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-12-oxododecan-2-yl]-trimethylazanium (PubChem CID 101103315) has the molecular formula C71H114N5O8+ and a molecular weight of 1165.72 g/mol. Its IUPAC name is [12-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-didodecoxy-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-12-oxododecan-2-yl]-trimethylazanium.

Molecular Properties

Compound Name[12-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-didodecoxy-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-12-oxododecan-2-yl]-trimethylazanium
PubChem CID101103315
Molecular FormulaC71H114N5O8+
Molecular Weight1165.72 g/mol
Exact Mass1164.87
IUPAC Name[12-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-didodecoxy-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-12-oxododecan-2-yl]-trimethylazanium
SMILESCCCCCCCCCCCCOC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCCCC(C)[N+](C)(C)C)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C71H113N5O8/c1-7-9-11-13-15-17-19-24-28-41-53-83-67(78)52-51-62(71(82)84-54-42-29-25-20-18-16-14-12-10-8-2)73-69(80)64(56-60-46-36-31-37-47-60)75-70(81)65(57-61-48-38-32-39-49-61)74-68(79)63(55-59-44-34-30-35-45-59)72-66(77)50-40-27-23-21-22-26-33-43-58(3)76(4,5)6/h30-32,34-39,44-49,58,62-65H,7-29,33,40-43,50-57H2,1-6H3,(H3-,72,73,74,75,77,79,80,81)/p+1/t58?,62-,63-,64-,65-/m0/s1
InChIKeyFJXGKQPCPNSEAO-WYAXWBSCSA-O
XLogP13.97
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds50
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001165.72
LogP ≤ 513.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [12-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-didodecoxy-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-12-oxododecan-2-yl]-trimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

[10-[(1-decoxy-1-oxo-3-phenylpropan-2-yl)amino]-10-oxodecyl]-trimethylazanium
CID 101032625
didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
dioctyl (2S)-2-(dodecanoylamino)pentanedioate
CID 54110380
[11-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-11-oxoundecyl]-trimethylazanium
CID 122232838
bis(10-methylundecyl) (2S)-2-(tetradecanoylamino)pentanedioate
CID 141442579
[6-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexyl]-trimethylazanium
CID 10794609
5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate
CID 155235101
(4S)-5-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 10555812
3-pyridin-4-ylpropyl 11-[[(2S)-2-(dodecanoylamino)-3-phenylpropanoyl]amino]undecanoate
CID 71069948
ditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate
CID 87843170

Frequently Asked Questions

What is the IUPAC name of [12-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-didodecoxy-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-12-oxododecan-2-yl]-trimethylazanium?
The IUPAC name of [12-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-didodecoxy-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-12-oxododecan-2-yl]-trimethylazanium (CID 101103315) is [12-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-didodecoxy-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-12-oxododecan-2-yl]-trimethylazanium.
What is the SMILES notation for [12-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-didodecoxy-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-12-oxododecan-2-yl]-trimethylazanium?
The canonical SMILES for [12-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-didodecoxy-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-12-oxododecan-2-yl]-trimethylazanium is CCCCCCCCCCCCOC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCCCC(C)[N+](C)(C)C)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of [12-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-didodecoxy-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-12-oxododecan-2-yl]-trimethylazanium?
The InChIKey is FJXGKQPCPNSEAO-WYAXWBSCSA-O. The full InChI is InChI=1S/C71H113N5O8/c1-7-9-11-13-15-17-19-24-28-41-53-83-67(78)52-51-62(71(82)84-54-42-29-25-20-18-16-14-12-10-8-2)73-69(80)64(56-60-46-36-31-37-47-60)75-70(81)65(57-61-48-38-32-39-49-61)74-68(79)63(55-59-44-34-30-35-45-59)72-66(77)50-40-27-23-21-22-26-33-43-58(3)76(4,5)6/h30-32,34-39,44-49,58,62-65H,7-29,33,40-43,50-57H2,1-6H3,(H3-,72,73,74,75,77,79,80,81)/p+1/t58?,62-,63-,64-,65-/m0/s1.
What are the key properties of [12-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-didodecoxy-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-12-oxododecan-2-yl]-trimethylazanium?
[12-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-didodecoxy-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-12-oxododecan-2-yl]-trimethylazanium has a molecular weight of 1165.72 g/mol, XLogP of 13.97, 50 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [12-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-didodecoxy-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-12-oxododecan-2-yl]-trimethylazanium is sourced from PubChem (CID 101103315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).