5-[2-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoylamino]ethylamino]-N,N-bis(6-methylsulfanylhexyl)pentanamide

C26H52N4O4S2 — CID 163902793

IUPAC5-[2-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoylamino]ethylamino]-N,N-bis(6-methylsulfanylhexyl)pentanamide
SMILESCSCCCCCCN(CCCCCCSC)C(=O)CCCCNCCNC(=O)N[C@@H](CO)C(C)=O
InChIInChI=1S/C26H52N4O4S2/c1-23(32)24(22-31)29-26(34)28-17-16-27-15-9-8-14-25(33)30(18-10-4-6-12-20-35-2)19-11-5-7-13-21-36-3/h24,27,31H,4-22H2,1-3H3,(H2,28,29,34)/t24-/m0/s1
InChIKeyQLIAXYNSUZGSJO-DEOSSOPVSA-N
MW548.86 g/mol
LogP3.67
Rot. Bonds25

About 5-[2-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoylamino]ethylamino]-N,N-bis(6-methylsulfanylhexyl)pentanamide

5-[2-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoylamino]ethylamino]-N,N-bis(6-methylsulfanylhexyl)pentanamide (PubChem CID 163902793) has the molecular formula C26H52N4O4S2 and a molecular weight of 548.86 g/mol. Its IUPAC name is 5-[2-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoylamino]ethylamino]-N,N-bis(6-methylsulfanylhexyl)pentanamide.

Molecular Properties

Compound Name5-[2-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoylamino]ethylamino]-N,N-bis(6-methylsulfanylhexyl)pentanamide
PubChem CID163902793
Molecular FormulaC26H52N4O4S2
Molecular Weight548.86 g/mol
Exact Mass548.34
IUPAC Name5-[2-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoylamino]ethylamino]-N,N-bis(6-methylsulfanylhexyl)pentanamide
SMILESCSCCCCCCN(CCCCCCSC)C(=O)CCCCNCCNC(=O)N[C@@H](CO)C(C)=O
InChIInChI=1S/C26H52N4O4S2/c1-23(32)24(22-31)29-26(34)28-17-16-27-15-9-8-14-25(33)30(18-10-4-6-12-20-35-2)19-11-5-7-13-21-36-3/h24,27,31H,4-22H2,1-3H3,(H2,28,29,34)/t24-/m0/s1
InChIKeyQLIAXYNSUZGSJO-DEOSSOPVSA-N
XLogP3.67
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.86
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N,N-didecyl-8-(octylamino)octanamide
CID 172581253
ethane;1-(2-methyl-3-oxobutan-2-yl)-3-[2-(5-methylsulfanylpentylamino)ethyl]urea
CID 142314195
6-(octadecylcarbamoylamino)-N,N-dioctylhexanamide
CID 59961361
(2R)-2-(6-methylsulfanylhexylcarbamoylamino)butanoic acid
CID 114126333
4-[[4-(dioctylamino)-4-oxobutyl]amino]-N,N-dioctylbutanamide
CID 164875605
2-(4-methylsulfanylbutylamino)ethylurea
CID 103088336
(2R)-2-(4-methylsulfanylbutylcarbamoylamino)hexanedioic acid
CID 107841137
ethyl 6-(5-methylsulfanylpentylamino)hexanoate
CID 114127320
3-[6-[2-carboxyethyl(tridecanoyl)amino]hexylamino]propanoic acid
CID 21328693
N-(2-methoxyethyl)-3-(4-methylsulfanylbutylamino)propanamide
CID 103088362
5-(3-methylsulfanylpropylamino)pentanoic acid
CID 103251996
N',N'-dimethyl-N-(4-methylsulfanylbutyl)butane-1,4-diamine
CID 103087969

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoylamino]ethylamino]-N,N-bis(6-methylsulfanylhexyl)pentanamide?
The IUPAC name of 5-[2-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoylamino]ethylamino]-N,N-bis(6-methylsulfanylhexyl)pentanamide (CID 163902793) is 5-[2-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoylamino]ethylamino]-N,N-bis(6-methylsulfanylhexyl)pentanamide.
What is the SMILES notation for 5-[2-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoylamino]ethylamino]-N,N-bis(6-methylsulfanylhexyl)pentanamide?
The canonical SMILES for 5-[2-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoylamino]ethylamino]-N,N-bis(6-methylsulfanylhexyl)pentanamide is CSCCCCCCN(CCCCCCSC)C(=O)CCCCNCCNC(=O)N[C@@H](CO)C(C)=O.
What is the InChIKey of 5-[2-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoylamino]ethylamino]-N,N-bis(6-methylsulfanylhexyl)pentanamide?
The InChIKey is QLIAXYNSUZGSJO-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H52N4O4S2/c1-23(32)24(22-31)29-26(34)28-17-16-27-15-9-8-14-25(33)30(18-10-4-6-12-20-35-2)19-11-5-7-13-21-36-3/h24,27,31H,4-22H2,1-3H3,(H2,28,29,34)/t24-/m0/s1.
What are the key properties of 5-[2-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoylamino]ethylamino]-N,N-bis(6-methylsulfanylhexyl)pentanamide?
5-[2-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoylamino]ethylamino]-N,N-bis(6-methylsulfanylhexyl)pentanamide has a molecular weight of 548.86 g/mol, XLogP of 3.67, 25 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoylamino]ethylamino]-N,N-bis(6-methylsulfanylhexyl)pentanamide is sourced from PubChem (CID 163902793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).