decyl (2S)-2-[[2-[[(2S)-1-decoxy-6-(dodecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoate

C58H110N4O8 — CID 12983000

IUPACdecyl (2S)-2-[[2-[[(2S)-1-decoxy-6-(dodecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoate
SMILESCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCC)C(=O)OCCCCCCCCCC)C(=O)OCCCCCCCCCC
InChIInChI=1S/C58H110N4O8/c1-5-9-13-17-21-25-27-31-35-45-53(63)59-47-39-37-43-51(57(67)69-49-41-33-29-23-19-15-11-7-3)61-55(65)56(66)62-52(58(68)70-50-42-34-30-24-20-16-12-8-4)44-38-40-48-60-54(64)46-36-32-28-26-22-18-14-10-6-2/h51-52H,5-50H2,1-4H3,(H,59,63)(H,60,64)(H,61,65)(H,62,66)/t51-,52-/m0/s1
InChIKeyMVQXQKPEMDSRND-XWQGWOARSA-N
MW991.54 g/mol
LogP13.74
Rot. Bonds52

About decyl (2S)-2-[[2-[[(2S)-1-decoxy-6-(dodecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoate

decyl (2S)-2-[[2-[[(2S)-1-decoxy-6-(dodecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoate (PubChem CID 12983000) has the molecular formula C58H110N4O8 and a molecular weight of 991.54 g/mol. Its IUPAC name is decyl (2S)-2-[[2-[[(2S)-1-decoxy-6-(dodecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoate.

Molecular Properties

Compound Namedecyl (2S)-2-[[2-[[(2S)-1-decoxy-6-(dodecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoate
PubChem CID12983000
Molecular FormulaC58H110N4O8
Molecular Weight991.54 g/mol
Exact Mass990.83
IUPAC Namedecyl (2S)-2-[[2-[[(2S)-1-decoxy-6-(dodecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoate
SMILESCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCC)C(=O)OCCCCCCCCCC)C(=O)OCCCCCCCCCC
InChIInChI=1S/C58H110N4O8/c1-5-9-13-17-21-25-27-31-35-45-53(63)59-47-39-37-43-51(57(67)69-49-41-33-29-23-19-15-11-7-3)61-55(65)56(66)62-52(58(68)70-50-42-34-30-24-20-16-12-8-4)44-38-40-48-60-54(64)46-36-32-28-26-22-18-14-10-6-2/h51-52H,5-50H2,1-4H3,(H,59,63)(H,60,64)(H,61,65)(H,62,66)/t51-,52-/m0/s1
InChIKeyMVQXQKPEMDSRND-XWQGWOARSA-N
XLogP13.74
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds52
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.54
LogP ≤ 513.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze decyl (2S)-2-[[2-[[(2S)-1-decoxy-6-(dodecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoate with MolForge

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Related Compounds

dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate
CID 18639397
(2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid
CID 101258757
decyl (2S)-2-amino-6-(octadecanoylamino)hexanoate
CID 54276996
methyl 2,6-bis(hexanoylamino)hexanoate
CID 102032738
hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate
CID 139584800
(Z)-4-[[(2S)-6-(dodecanoylamino)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxobut-2-enoic acid
CID 59117599
7-hydroxy-N-octadecyloctadecanamide
CID 57160535
(1-octoxy-1-oxoheptan-2-yl)carbamic acid
CID 21259369
(4S)-5-dodecoxy-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 141331847
didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863

Frequently Asked Questions

What is the IUPAC name of decyl (2S)-2-[[2-[[(2S)-1-decoxy-6-(dodecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoate?
The IUPAC name of decyl (2S)-2-[[2-[[(2S)-1-decoxy-6-(dodecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoate (CID 12983000) is decyl (2S)-2-[[2-[[(2S)-1-decoxy-6-(dodecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoate.
What is the SMILES notation for decyl (2S)-2-[[2-[[(2S)-1-decoxy-6-(dodecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoate?
The canonical SMILES for decyl (2S)-2-[[2-[[(2S)-1-decoxy-6-(dodecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoate is CCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCC)C(=O)OCCCCCCCCCC)C(=O)OCCCCCCCCCC.
What is the InChIKey of decyl (2S)-2-[[2-[[(2S)-1-decoxy-6-(dodecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoate?
The InChIKey is MVQXQKPEMDSRND-XWQGWOARSA-N. The full InChI is InChI=1S/C58H110N4O8/c1-5-9-13-17-21-25-27-31-35-45-53(63)59-47-39-37-43-51(57(67)69-49-41-33-29-23-19-15-11-7-3)61-55(65)56(66)62-52(58(68)70-50-42-34-30-24-20-16-12-8-4)44-38-40-48-60-54(64)46-36-32-28-26-22-18-14-10-6-2/h51-52H,5-50H2,1-4H3,(H,59,63)(H,60,64)(H,61,65)(H,62,66)/t51-,52-/m0/s1.
What are the key properties of decyl (2S)-2-[[2-[[(2S)-1-decoxy-6-(dodecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoate?
decyl (2S)-2-[[2-[[(2S)-1-decoxy-6-(dodecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoate has a molecular weight of 991.54 g/mol, XLogP of 13.74, 52 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for decyl (2S)-2-[[2-[[(2S)-1-decoxy-6-(dodecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoate is sourced from PubChem (CID 12983000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).