methyl 2-acetamido-4-[2-acetamido-4-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]butanoyl]sulfanylbutanoate

C27H34N2O7S2 — CID 123840475

IUPACmethyl 2-acetamido-4-[2-acetamido-4-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]butanoyl]sulfanylbutanoate
SMILESCOC(=O)C(CCSC(=O)C(CCSC(=O)C(C)c1ccc2cc(OC)ccc2c1)NC(C)=O)NC(C)=O
InChIInChI=1S/C27H34N2O7S2/c1-16(19-6-7-21-15-22(35-4)9-8-20(21)14-19)26(33)37-13-11-24(29-18(3)31)27(34)38-12-10-23(25(32)36-5)28-17(2)30/h6-9,14-16,23-24H,10-13H2,1-5H3,(H,28,30)(H,29,31)
InChIKeyGJZBUPGECJNEAN-UHFFFAOYSA-N
MW562.71 g/mol
LogP3.43
Rot. Bonds13

About methyl 2-acetamido-4-[2-acetamido-4-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]butanoyl]sulfanylbutanoate

methyl 2-acetamido-4-[2-acetamido-4-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]butanoyl]sulfanylbutanoate (PubChem CID 123840475) has the molecular formula C27H34N2O7S2 and a molecular weight of 562.71 g/mol. Its IUPAC name is methyl 2-acetamido-4-[2-acetamido-4-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]butanoyl]sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-4-[2-acetamido-4-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]butanoyl]sulfanylbutanoate
PubChem CID123840475
Molecular FormulaC27H34N2O7S2
Molecular Weight562.71 g/mol
Exact Mass562.18
IUPAC Namemethyl 2-acetamido-4-[2-acetamido-4-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]butanoyl]sulfanylbutanoate
SMILESCOC(=O)C(CCSC(=O)C(CCSC(=O)C(C)c1ccc2cc(OC)ccc2c1)NC(C)=O)NC(C)=O
InChIInChI=1S/C27H34N2O7S2/c1-16(19-6-7-21-15-22(35-4)9-8-20(21)14-19)26(33)37-13-11-24(29-18(3)31)27(34)38-12-10-23(25(32)36-5)28-17(2)30/h6-9,14-16,23-24H,10-13H2,1-5H3,(H,28,30)(H,29,31)
InChIKeyGJZBUPGECJNEAN-UHFFFAOYSA-N
XLogP3.43
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.71
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-acetamido-4-[2-acetamido-4-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]butanoyl]sulfanylbutanoate with MolForge

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Related Compounds

methyl (2R)-2-acetamido-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoate
CID 59487585
S-[3-acetamido-4-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-4-oxobutyl] 2-(6-methoxynaphthalen-2-yl)propanethioate
CID 123165139
4-nitrooxybutyl (2S)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate
CID 87843932
S-[2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate
CID 59487684
2-(1-aminoethylamino)-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoic acid
CID 91140988
methyl 2-[2-(6-methoxynaphthalen-2-yl)propanoylamino]-4-methylpentanoate
CID 14178708
N-[(2S)-1-aminopropan-2-yl]-2-(6-methoxynaphthalen-2-yl)propanamide;hydrochloride
CID 120507302
S-[(2S)-2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate
CID 173478127
3-(6-methoxynaphthalen-2-yl)butan-2-one
CID 13292512
methyl 2-acetamido-4-(4-methoxyphenoxy)butanoate
CID 102432999
butan-2-yl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 10016853
(2R)-2-(6-methoxynaphthalen-2-yl)-N-[(2S)-pentan-2-yl]propanamide
CID 95247403

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-4-[2-acetamido-4-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]butanoyl]sulfanylbutanoate?
The IUPAC name of methyl 2-acetamido-4-[2-acetamido-4-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]butanoyl]sulfanylbutanoate (CID 123840475) is methyl 2-acetamido-4-[2-acetamido-4-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]butanoyl]sulfanylbutanoate.
What is the SMILES notation for methyl 2-acetamido-4-[2-acetamido-4-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]butanoyl]sulfanylbutanoate?
The canonical SMILES for methyl 2-acetamido-4-[2-acetamido-4-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]butanoyl]sulfanylbutanoate is COC(=O)C(CCSC(=O)C(CCSC(=O)C(C)c1ccc2cc(OC)ccc2c1)NC(C)=O)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-4-[2-acetamido-4-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]butanoyl]sulfanylbutanoate?
The InChIKey is GJZBUPGECJNEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O7S2/c1-16(19-6-7-21-15-22(35-4)9-8-20(21)14-19)26(33)37-13-11-24(29-18(3)31)27(34)38-12-10-23(25(32)36-5)28-17(2)30/h6-9,14-16,23-24H,10-13H2,1-5H3,(H,28,30)(H,29,31).
What are the key properties of methyl 2-acetamido-4-[2-acetamido-4-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]butanoyl]sulfanylbutanoate?
methyl 2-acetamido-4-[2-acetamido-4-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]butanoyl]sulfanylbutanoate has a molecular weight of 562.71 g/mol, XLogP of 3.43, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-4-[2-acetamido-4-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]butanoyl]sulfanylbutanoate is sourced from PubChem (CID 123840475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).