S-[(2S)-2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate

C23H30N6O4S — CID 173478127

IUPACS-[(2S)-2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate
SMILES[H]/N=C(/N=C(N)NC(=O)[C@@H](CSC(=O)[C@H](C)c1ccc2cc(OC)ccc2c1)NC(C)=O)N(C)C
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-BFUOFWGJSA-N
MW486.60 g/mol
LogP1.64
Rot. Bonds7

About S-[(2S)-2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate

S-[(2S)-2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate (PubChem CID 173478127) has the molecular formula C23H30N6O4S and a molecular weight of 486.60 g/mol. Its IUPAC name is S-[(2S)-2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate.

Molecular Properties

Compound NameS-[(2S)-2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate
PubChem CID173478127
Molecular FormulaC23H30N6O4S
Molecular Weight486.60 g/mol
Exact Mass486.20
IUPAC NameS-[(2S)-2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate
SMILES[H]/N=C(/N=C(N)NC(=O)[C@@H](CSC(=O)[C@H](C)c1ccc2cc(OC)ccc2c1)NC(C)=O)N(C)C
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-BFUOFWGJSA-N
XLogP1.64
TPSA149.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[(2S)-2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(3-benzoylphenyl)propanethioate
CID 140553682
S-[2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate
CID 59487684
methyl (2R)-2-acetamido-3-[2-(6-methoxynaphthalen-2-yl)propanoylsulfanyl]propanoate
CID 59487585
S-[2-acetamido-3-[[(E)-N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (Z,3Z)-3-[(4-methoxy-2-methylphenyl)methylidene]hex-4-enethioate
CID 144552881
S-[3-acetamido-4-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-4-oxobutyl] 2-(6-methoxynaphthalen-2-yl)propanethioate
CID 123165139
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
N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 138454824
ethyl (2S)-2-[[3-[hydroxy(oxido)amino]oxy-2,2-dimethylpropanoyl]amino]-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate
CID 163141571
N-[(2S)-1-aminopropan-2-yl]-2-(6-methoxynaphthalen-2-yl)propanamide;hydrochloride
CID 120507302
butan-2-yl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 10016853

Frequently Asked Questions

What is the IUPAC name of S-[(2S)-2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate?
The IUPAC name of S-[(2S)-2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate (CID 173478127) is S-[(2S)-2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate.
What is the SMILES notation for S-[(2S)-2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate?
The canonical SMILES for S-[(2S)-2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate is [H]/N=C(/N=C(N)NC(=O)[C@@H](CSC(=O)[C@H](C)c1ccc2cc(OC)ccc2c1)NC(C)=O)N(C)C.
What is the InChIKey of S-[(2S)-2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate?
The InChIKey is NIVKROVIGXMWQQ-BFUOFWGJSA-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-[(2S)-2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate?
S-[(2S)-2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate has a molecular weight of 486.60 g/mol, XLogP of 1.64, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-2-acetamido-3-[[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]amino]-3-oxopropyl] (2R)-2-(6-methoxynaphthalen-2-yl)propanethioate is sourced from PubChem (CID 173478127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).