(2S)-6-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-(phosphanylamino)hexanethioic S-acid

C42H82N5O11PS — CID 89122189

IUPAC(2S)-6-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-(phosphanylamino)hexanethioic S-acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NP)C(=O)S
InChIInChI=1S/C42H82N5O11PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-38(48)44-22-25-53-28-32-57-35-40(50)46-24-27-55-30-33-58-36-41(51)45-23-26-54-29-31-56-34-39(49)43-21-18-17-19-37(47-59)42(52)60/h37,47H,2-36,59H2,1H3,(H,43,49)(H,44,48)(H,45,51)(H,46,50)(H,52,60)/t37-/m0/s1
InChIKeyNGAVSNAKRKHJAK-QNGWXLTQSA-N
MW896.18 g/mol
LogP4.19
Rot. Bonds47

About (2S)-6-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-(phosphanylamino)hexanethioic S-acid

(2S)-6-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-(phosphanylamino)hexanethioic S-acid (PubChem CID 89122189) has the molecular formula C42H82N5O11PS and a molecular weight of 896.18 g/mol. Its IUPAC name is (2S)-6-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-(phosphanylamino)hexanethioic S-acid.

Molecular Properties

Compound Name(2S)-6-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-(phosphanylamino)hexanethioic S-acid
PubChem CID89122189
Molecular FormulaC42H82N5O11PS
Molecular Weight896.18 g/mol
Exact Mass895.55
IUPAC Name(2S)-6-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-(phosphanylamino)hexanethioic S-acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NP)C(=O)S
InChIInChI=1S/C42H82N5O11PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-38(48)44-22-25-53-28-32-57-35-40(50)46-24-27-55-30-33-58-36-41(51)45-23-26-54-29-31-56-34-39(49)43-21-18-17-19-37(47-59)42(52)60/h37,47H,2-36,59H2,1H3,(H,43,49)(H,44,48)(H,45,51)(H,46,50)(H,52,60)/t37-/m0/s1
InChIKeyNGAVSNAKRKHJAK-QNGWXLTQSA-N
XLogP4.19
TPSA200.88 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds47
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.18
LogP ≤ 54.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-6-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-(phosphanylamino)hexanethioic S-acid with MolForge

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Related Compounds

2-(octadecanoylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[(5S)-6-oxo-5-(phosphanylamino)-6-sulfanylhexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 89122195
N-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]heptanamide
CID 89417865
N-[(5S)-5-methyl-6-oxoheptyl]-2-[2-[2-[[2-[2-(4-oxononoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide
CID 157081898
N-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethyl]octadecanamide
CID 89136762
N-[4-[2-[2-[2-[2-[2-[2-(3-hydroxypropylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]octadecanamide
CID 166959227
N-[2-[2-[2-[[6-(2-aminoethylamino)-5-[[2-[2-(dodecylamino)oxyethoxy]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethyl]dodecanamide
CID 162478353
N-[2-[2-[9-(2-aminoethylamino)-8-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]-2,9-dioxononoxy]ethoxy]ethyl]dodecanamide
CID 162073542
N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]octadecanamide
CID 89122163
6-[3-[2-[2-[3-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-2-(tetradecanoylamino)hexanoic acid
CID 156529854
18-[[(1S)-5-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxypentyl]amino]-18-oxooctadecanoic acid
CID 154954207
2-[[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]acetyl]amino]acetic acid
CID 87275453
2-(methylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 145263476

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-(phosphanylamino)hexanethioic S-acid?
The IUPAC name of (2S)-6-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-(phosphanylamino)hexanethioic S-acid (CID 89122189) is (2S)-6-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-(phosphanylamino)hexanethioic S-acid.
What is the SMILES notation for (2S)-6-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-(phosphanylamino)hexanethioic S-acid?
The canonical SMILES for (2S)-6-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-(phosphanylamino)hexanethioic S-acid is CCCCCCCCCCCCCCCCCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NP)C(=O)S.
What is the InChIKey of (2S)-6-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-(phosphanylamino)hexanethioic S-acid?
The InChIKey is NGAVSNAKRKHJAK-QNGWXLTQSA-N. The full InChI is InChI=1S/C42H82N5O11PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-38(48)44-22-25-53-28-32-57-35-40(50)46-24-27-55-30-33-58-36-41(51)45-23-26-54-29-31-56-34-39(49)43-21-18-17-19-37(47-59)42(52)60/h37,47H,2-36,59H2,1H3,(H,43,49)(H,44,48)(H,45,51)(H,46,50)(H,52,60)/t37-/m0/s1.
What are the key properties of (2S)-6-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-(phosphanylamino)hexanethioic S-acid?
(2S)-6-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-(phosphanylamino)hexanethioic S-acid has a molecular weight of 896.18 g/mol, XLogP of 4.19, 47 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-(phosphanylamino)hexanethioic S-acid is sourced from PubChem (CID 89122189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).