S-[2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate

C23H30N6O4S — CID 59487684

IUPACS-[2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate
SMILESCOc1ccc2cc([C@@H](C)C(=O)SCC(NC(C)=O)C(=O)/N=C(N)/N=C(\N)N(C)C)ccc2c1
InChIInChI=1S/C23H30N6O4S/c1-13(15-6-7-17-11-18(33-5)9-8-16(17)10-15)21(32)34-12-19(26-14(2)30)20(31)27-22(24)28-23(25)29(3)4/h6-11,13,19H,12H2,1-5H3,(H,26,30)(H4,24,25,27,28,31)/t13-,19?/m1/s1
InChIKeyNIVKROVIGXMWQQ-BSOCMFCZSA-N
MW486.60 g/mol
LogP1.43
Rot. Bonds7

About S-[2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate

S-[2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate (PubChem CID 59487684) has the molecular formula C23H30N6O4S and a molecular weight of 486.60 g/mol. Its IUPAC name is S-[2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate.

Molecular Properties

Compound NameS-[2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate
PubChem CID59487684
Molecular FormulaC23H30N6O4S
Molecular Weight486.60 g/mol
Exact Mass486.20
IUPAC NameS-[2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate
SMILESCOc1ccc2cc([C@@H](C)C(=O)SCC(NC(C)=O)C(=O)/N=C(N)/N=C(\N)N(C)C)ccc2c1
InChIInChI=1S/C23H30N6O4S/c1-13(15-6-7-17-11-18(33-5)9-8-16(17)10-15)21(32)34-12-19(26-14(2)30)20(31)27-22(24)28-23(25)29(3)4/h6-11,13,19H,12H2,1-5H3,(H,26,30)(H4,24,25,27,28,31)/t13-,19?/m1/s1
InChIKeyNIVKROVIGXMWQQ-BSOCMFCZSA-N
XLogP1.43
TPSA152.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 51.43
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-[3-acetamido-4-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-4-oxobutyl] 2-(6-methoxynaphthalen-2-yl)propanethioate
CID 123165139
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
methyl 2-acetamido-4-[2-acetamido-4-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]butanoyl]sulfanylbutanoate
CID 123840475
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
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
3-(6-methoxynaphthalen-2-yl)butan-2-one
CID 13292512
N-[(2S)-1-aminopropan-2-yl]-2-(6-methoxynaphthalen-2-yl)propanamide;hydrochloride
CID 120507302
3-iodo-3-(6-methoxynaphthalen-2-yl)propanamide
CID 121344916
methyl 2-acetamido-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]propanoate
CID 21271292

Frequently Asked Questions

What is the IUPAC name of S-[2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate?
The IUPAC name of S-[2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate (CID 59487684) is S-[2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate.
What is the SMILES notation for S-[2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate?
The canonical SMILES for S-[2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate is COc1ccc2cc([C@@H](C)C(=O)SCC(NC(C)=O)C(=O)/N=C(N)/N=C(\N)N(C)C)ccc2c1.
What is the InChIKey of S-[2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate?
The InChIKey is NIVKROVIGXMWQQ-BSOCMFCZSA-N. The full InChI is InChI=1S/C23H30N6O4S/c1-13(15-6-7-17-11-18(33-5)9-8-16(17)10-15)21(32)34-12-19(26-14(2)30)20(31)27-22(24)28-23(25)29(3)4/h6-11,13,19H,12H2,1-5H3,(H,26,30)(H4,24,25,27,28,31)/t13-,19?/m1/s1.
What are the key properties of S-[2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate?
S-[2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate has a molecular weight of 486.60 g/mol, XLogP of 1.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate is sourced from PubChem (CID 59487684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).