S-[3-acetamido-4-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-4-oxobutyl] 2-(6-methoxynaphthalen-2-yl)propanethioate

C24H32N6O4S — CID 123165139

IUPACS-[3-acetamido-4-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-4-oxobutyl] 2-(6-methoxynaphthalen-2-yl)propanethioate
SMILESCOc1ccc2cc(C(C)C(=O)SCCC(NC(C)=O)C(=O)/N=C(\N)N=C(N)N(C)C)ccc2c1
InChIInChI=1S/C24H32N6O4S/c1-14(16-6-7-18-13-19(34-5)9-8-17(18)12-16)22(33)35-11-10-20(27-15(2)31)21(32)28-23(25)29-24(26)30(3)4/h6-9,12-14,20H,10-11H2,1-5H3,(H,27,31)(H4,25,26,28,29,32)
InChIKeyIVMYKTRYLDOUGU-UHFFFAOYSA-N
MW500.63 g/mol
LogP1.82
Rot. Bonds8

About S-[3-acetamido-4-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-4-oxobutyl] 2-(6-methoxynaphthalen-2-yl)propanethioate

S-[3-acetamido-4-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-4-oxobutyl] 2-(6-methoxynaphthalen-2-yl)propanethioate (PubChem CID 123165139) has the molecular formula C24H32N6O4S and a molecular weight of 500.63 g/mol. Its IUPAC name is S-[3-acetamido-4-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-4-oxobutyl] 2-(6-methoxynaphthalen-2-yl)propanethioate.

Molecular Properties

Compound NameS-[3-acetamido-4-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-4-oxobutyl] 2-(6-methoxynaphthalen-2-yl)propanethioate
PubChem CID123165139
Molecular FormulaC24H32N6O4S
Molecular Weight500.63 g/mol
Exact Mass500.22
IUPAC NameS-[3-acetamido-4-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-4-oxobutyl] 2-(6-methoxynaphthalen-2-yl)propanethioate
SMILESCOc1ccc2cc(C(C)C(=O)SCCC(NC(C)=O)C(=O)/N=C(\N)N=C(N)N(C)C)ccc2c1
InChIInChI=1S/C24H32N6O4S/c1-14(16-6-7-18-13-19(34-5)9-8-17(18)12-16)22(33)35-11-10-20(27-15(2)31)21(32)28-23(25)29-24(26)30(3)4/h6-9,12-14,20H,10-11H2,1-5H3,(H,27,31)(H4,25,26,28,29,32)
InChIKeyIVMYKTRYLDOUGU-UHFFFAOYSA-N
XLogP1.82
TPSA152.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate
CID 59487684
methyl 2-acetamido-4-[2-acetamido-4-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]butanoyl]sulfanylbutanoate
CID 123840475
methyl (2R)-2-acetamido-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoate
CID 59487585
S-[(2S)-2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate
CID 173478127
4-nitrooxybutyl (2S)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate
CID 87843932
2-(1-aminoethylamino)-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoic acid
CID 91140988
N-[(2S)-1-aminopropan-2-yl]-2-(6-methoxynaphthalen-2-yl)propanamide;hydrochloride
CID 120507302
3-(6-methoxynaphthalen-2-yl)butan-2-one
CID 13292512
ethyl (2S)-2-[[3-[hydroxy(oxido)amino]oxy-2,2-dimethylpropanoyl]amino]-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate
CID 163141571
butan-2-yl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 10016853
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
(2R)-2-(6-methoxynaphthalen-2-yl)-N-[(2S)-pentan-2-yl]propanamide
CID 95247403

Frequently Asked Questions

What is the IUPAC name of S-[3-acetamido-4-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-4-oxobutyl] 2-(6-methoxynaphthalen-2-yl)propanethioate?
The IUPAC name of S-[3-acetamido-4-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-4-oxobutyl] 2-(6-methoxynaphthalen-2-yl)propanethioate (CID 123165139) is S-[3-acetamido-4-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-4-oxobutyl] 2-(6-methoxynaphthalen-2-yl)propanethioate.
What is the SMILES notation for S-[3-acetamido-4-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-4-oxobutyl] 2-(6-methoxynaphthalen-2-yl)propanethioate?
The canonical SMILES for S-[3-acetamido-4-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-4-oxobutyl] 2-(6-methoxynaphthalen-2-yl)propanethioate is COc1ccc2cc(C(C)C(=O)SCCC(NC(C)=O)C(=O)/N=C(\N)N=C(N)N(C)C)ccc2c1.
What is the InChIKey of S-[3-acetamido-4-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-4-oxobutyl] 2-(6-methoxynaphthalen-2-yl)propanethioate?
The InChIKey is IVMYKTRYLDOUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O4S/c1-14(16-6-7-18-13-19(34-5)9-8-17(18)12-16)22(33)35-11-10-20(27-15(2)31)21(32)28-23(25)29-24(26)30(3)4/h6-9,12-14,20H,10-11H2,1-5H3,(H,27,31)(H4,25,26,28,29,32).
What are the key properties of S-[3-acetamido-4-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-4-oxobutyl] 2-(6-methoxynaphthalen-2-yl)propanethioate?
S-[3-acetamido-4-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-4-oxobutyl] 2-(6-methoxynaphthalen-2-yl)propanethioate has a molecular weight of 500.63 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-acetamido-4-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-4-oxobutyl] 2-(6-methoxynaphthalen-2-yl)propanethioate is sourced from PubChem (CID 123165139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).