10-[[(2S)-4-[[(2S)-1,4-bis(hexadecylamino)-1,4-dioxobutan-2-yl]amino]-1,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-10-oxodecanoic acid

C57H100N4O8 — CID 100970161

IUPAC10-[[(2S)-4-[[(2S)-1,4-bis(hexadecylamino)-1,4-dioxobutan-2-yl]amino]-1,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-10-oxodecanoic acid
SMILESCCCCCCCCCCCCCCCCNC(=O)C[C@H](NC(=O)C[C@H](NC(=O)CCCCCCCCC(=O)O)C(=O)OCc1ccccc1)C(=O)NCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H100N4O8/c1-3-5-7-9-11-13-15-17-19-21-23-27-31-38-44-58-53(63)46-50(56(67)59-45-39-32-28-24-22-20-18-16-14-12-10-8-6-4-2)60-54(64)47-51(57(68)69-48-49-40-34-33-35-41-49)61-52(62)42-36-29-25-26-30-37-43-55(65)66/h33-35,40-41,50-51H,3-32,36-39,42-48H2,1-2H3,(H,58,63)(H,59,67)(H,60,64)(H,61,62)(H,65,66)/t50-,51-/m0/s1
InChIKeyAFHJFHVBQYUKIY-TZTPEXNXSA-N
MW969.45 g/mol
LogP12.88
Rot. Bonds49

About 10-[[(2S)-4-[[(2S)-1,4-bis(hexadecylamino)-1,4-dioxobutan-2-yl]amino]-1,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-10-oxodecanoic acid

10-[[(2S)-4-[[(2S)-1,4-bis(hexadecylamino)-1,4-dioxobutan-2-yl]amino]-1,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-10-oxodecanoic acid (PubChem CID 100970161) has the molecular formula C57H100N4O8 and a molecular weight of 969.45 g/mol. Its IUPAC name is 10-[[(2S)-4-[[(2S)-1,4-bis(hexadecylamino)-1,4-dioxobutan-2-yl]amino]-1,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-10-oxodecanoic acid.

Molecular Properties

Compound Name10-[[(2S)-4-[[(2S)-1,4-bis(hexadecylamino)-1,4-dioxobutan-2-yl]amino]-1,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-10-oxodecanoic acid
PubChem CID100970161
Molecular FormulaC57H100N4O8
Molecular Weight969.45 g/mol
Exact Mass968.75
IUPAC Name10-[[(2S)-4-[[(2S)-1,4-bis(hexadecylamino)-1,4-dioxobutan-2-yl]amino]-1,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-10-oxodecanoic acid
SMILESCCCCCCCCCCCCCCCCNC(=O)C[C@H](NC(=O)C[C@H](NC(=O)CCCCCCCCC(=O)O)C(=O)OCc1ccccc1)C(=O)NCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H100N4O8/c1-3-5-7-9-11-13-15-17-19-21-23-27-31-38-44-58-53(63)46-50(56(67)59-45-39-32-28-24-22-20-18-16-14-12-10-8-6-4-2)60-54(64)47-51(57(68)69-48-49-40-34-33-35-41-49)61-52(62)42-36-29-25-26-30-37-43-55(65)66/h33-35,40-41,50-51H,3-32,36-39,42-48H2,1-2H3,(H,58,63)(H,59,67)(H,60,64)(H,61,62)(H,65,66)/t50-,51-/m0/s1
InChIKeyAFHJFHVBQYUKIY-TZTPEXNXSA-N
XLogP12.88
TPSA180.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds49
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.45
LogP ≤ 512.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 10-[[(2S)-4-[[(2S)-1,4-bis(hexadecylamino)-1,4-dioxobutan-2-yl]amino]-1,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-10-oxodecanoic acid with MolForge

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Related Compounds

benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate
CID 148549333
benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate
CID 135364014
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
ethyl (2R)-4-oxo-4-(pentylamino)-2-[(2-phenylacetyl)amino]butanoate
CID 11131836
(2S)-2-(octanoylamino)-N-(2-phenylethyl)butanediamide
CID 162387333
benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 6709913
benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764013
benzyl (2S,4Z)-2-(dodecanoylamino)-4-phenyl-4-phenylmethoxycarbonyliminobutanoate
CID 135054545
ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate
CID 10669075
benzyl 6-amino-2-(hexanoylamino)hexanoate
CID 174928987
N-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]heptanamide
CID 42701600
[(2S)-3-oxo-3-phenylmethoxy-2-[[2-(tetradecanoylamino)acetyl]amino]propyl] hexadecanoate
CID 10101246

Frequently Asked Questions

What is the IUPAC name of 10-[[(2S)-4-[[(2S)-1,4-bis(hexadecylamino)-1,4-dioxobutan-2-yl]amino]-1,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-10-oxodecanoic acid?
The IUPAC name of 10-[[(2S)-4-[[(2S)-1,4-bis(hexadecylamino)-1,4-dioxobutan-2-yl]amino]-1,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-10-oxodecanoic acid (CID 100970161) is 10-[[(2S)-4-[[(2S)-1,4-bis(hexadecylamino)-1,4-dioxobutan-2-yl]amino]-1,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-10-oxodecanoic acid.
What is the SMILES notation for 10-[[(2S)-4-[[(2S)-1,4-bis(hexadecylamino)-1,4-dioxobutan-2-yl]amino]-1,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-10-oxodecanoic acid?
The canonical SMILES for 10-[[(2S)-4-[[(2S)-1,4-bis(hexadecylamino)-1,4-dioxobutan-2-yl]amino]-1,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-10-oxodecanoic acid is CCCCCCCCCCCCCCCCNC(=O)C[C@H](NC(=O)C[C@H](NC(=O)CCCCCCCCC(=O)O)C(=O)OCc1ccccc1)C(=O)NCCCCCCCCCCCCCCCC.
What is the InChIKey of 10-[[(2S)-4-[[(2S)-1,4-bis(hexadecylamino)-1,4-dioxobutan-2-yl]amino]-1,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-10-oxodecanoic acid?
The InChIKey is AFHJFHVBQYUKIY-TZTPEXNXSA-N. The full InChI is InChI=1S/C57H100N4O8/c1-3-5-7-9-11-13-15-17-19-21-23-27-31-38-44-58-53(63)46-50(56(67)59-45-39-32-28-24-22-20-18-16-14-12-10-8-6-4-2)60-54(64)47-51(57(68)69-48-49-40-34-33-35-41-49)61-52(62)42-36-29-25-26-30-37-43-55(65)66/h33-35,40-41,50-51H,3-32,36-39,42-48H2,1-2H3,(H,58,63)(H,59,67)(H,60,64)(H,61,62)(H,65,66)/t50-,51-/m0/s1.
What are the key properties of 10-[[(2S)-4-[[(2S)-1,4-bis(hexadecylamino)-1,4-dioxobutan-2-yl]amino]-1,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-10-oxodecanoic acid?
10-[[(2S)-4-[[(2S)-1,4-bis(hexadecylamino)-1,4-dioxobutan-2-yl]amino]-1,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-10-oxodecanoic acid has a molecular weight of 969.45 g/mol, XLogP of 12.88, 49 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[(2S)-4-[[(2S)-1,4-bis(hexadecylamino)-1,4-dioxobutan-2-yl]amino]-1,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-10-oxodecanoic acid is sourced from PubChem (CID 100970161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).