2-acetamido-N-[2-[(2-acetamido-4-sulfanylbutanoyl)amino]hexyl]-4-sulfanylbutanamide

C18H34N4O4S2 — CID 23064407

IUPAC2-acetamido-N-[2-[(2-acetamido-4-sulfanylbutanoyl)amino]hexyl]-4-sulfanylbutanamide
SMILESCCCCC(CNC(=O)C(CCS)NC(C)=O)NC(=O)C(CCS)NC(C)=O
InChIInChI=1S/C18H34N4O4S2/c1-4-5-6-14(22-18(26)16(8-10-28)21-13(3)24)11-19-17(25)15(7-9-27)20-12(2)23/h14-16,27-28H,4-11H2,1-3H3,(H,19,25)(H,20,23)(H,21,24)(H,22,26)
InChIKeyOIGFYFDHZDYKKO-UHFFFAOYSA-N
MW434.63 g/mol
LogP0.43
Rot. Bonds14

About 2-acetamido-N-[2-[(2-acetamido-4-sulfanylbutanoyl)amino]hexyl]-4-sulfanylbutanamide

2-acetamido-N-[2-[(2-acetamido-4-sulfanylbutanoyl)amino]hexyl]-4-sulfanylbutanamide (PubChem CID 23064407) has the molecular formula C18H34N4O4S2 and a molecular weight of 434.63 g/mol. Its IUPAC name is 2-acetamido-N-[2-[(2-acetamido-4-sulfanylbutanoyl)amino]hexyl]-4-sulfanylbutanamide.

Molecular Properties

Compound Name2-acetamido-N-[2-[(2-acetamido-4-sulfanylbutanoyl)amino]hexyl]-4-sulfanylbutanamide
PubChem CID23064407
Molecular FormulaC18H34N4O4S2
Molecular Weight434.63 g/mol
Exact Mass434.20
IUPAC Name2-acetamido-N-[2-[(2-acetamido-4-sulfanylbutanoyl)amino]hexyl]-4-sulfanylbutanamide
SMILESCCCCC(CNC(=O)C(CCS)NC(C)=O)NC(=O)C(CCS)NC(C)=O
InChIInChI=1S/C18H34N4O4S2/c1-4-5-6-14(22-18(26)16(8-10-28)21-13(3)24)11-19-17(25)15(7-9-27)20-12(2)23/h14-16,27-28H,4-11H2,1-3H3,(H,19,25)(H,20,23)(H,21,24)(H,22,26)
InChIKeyOIGFYFDHZDYKKO-UHFFFAOYSA-N
XLogP0.43
TPSA116.40 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.63
LogP ≤ 50.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-acetamido-N-(1-hydroxyhexan-2-yl)-4-methylpentanamide
CID 18659589
N-(4-oxo-1-sulfanylpentan-3-yl)acetamide
CID 59749671
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
CID 175797181
2-acetamido-N-(2-ethyl-4-hydroxybutyl)-3-sulfanylpropanamide
CID 107769713
(2R)-2-acetamido-N-(4-oxopentyl)octanamide
CID 159459456
2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 87526152
(2R)-2-acetamidohexanoate
CID 6995105
2-acetamido-N-(1-hydroxy-1-phenylpropan-2-yl)-4-sulfanylbutanamide
CID 110177787
2-acetamidotetracosanoic acid
CID 13224380
N-(1-methylsulfanylhexan-2-yl)acetamide
CID 20559067
(2S)-2-acetamido-N-(2-ethylhexyl)propanamide
CID 156690182
ethyl (4S)-4-acetamido-5-oxo-5-(pentylamino)pentanoate
CID 102426920

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[2-[(2-acetamido-4-sulfanylbutanoyl)amino]hexyl]-4-sulfanylbutanamide?
The IUPAC name of 2-acetamido-N-[2-[(2-acetamido-4-sulfanylbutanoyl)amino]hexyl]-4-sulfanylbutanamide (CID 23064407) is 2-acetamido-N-[2-[(2-acetamido-4-sulfanylbutanoyl)amino]hexyl]-4-sulfanylbutanamide.
What is the SMILES notation for 2-acetamido-N-[2-[(2-acetamido-4-sulfanylbutanoyl)amino]hexyl]-4-sulfanylbutanamide?
The canonical SMILES for 2-acetamido-N-[2-[(2-acetamido-4-sulfanylbutanoyl)amino]hexyl]-4-sulfanylbutanamide is CCCCC(CNC(=O)C(CCS)NC(C)=O)NC(=O)C(CCS)NC(C)=O.
What is the InChIKey of 2-acetamido-N-[2-[(2-acetamido-4-sulfanylbutanoyl)amino]hexyl]-4-sulfanylbutanamide?
The InChIKey is OIGFYFDHZDYKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O4S2/c1-4-5-6-14(22-18(26)16(8-10-28)21-13(3)24)11-19-17(25)15(7-9-27)20-12(2)23/h14-16,27-28H,4-11H2,1-3H3,(H,19,25)(H,20,23)(H,21,24)(H,22,26).
What are the key properties of 2-acetamido-N-[2-[(2-acetamido-4-sulfanylbutanoyl)amino]hexyl]-4-sulfanylbutanamide?
2-acetamido-N-[2-[(2-acetamido-4-sulfanylbutanoyl)amino]hexyl]-4-sulfanylbutanamide has a molecular weight of 434.63 g/mol, XLogP of 0.43, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[2-[(2-acetamido-4-sulfanylbutanoyl)amino]hexyl]-4-sulfanylbutanamide is sourced from PubChem (CID 23064407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).