(2S)-7-acetylsulfanyl-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-6-(acetylsulfanylmethyl)-4-carbamoyl-5-oxoheptanoic acid

C21H30N2O9S4 — CID 88794926

IUPAC(2S)-7-acetylsulfanyl-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-6-(acetylsulfanylmethyl)-4-carbamoyl-5-oxoheptanoic acid
SMILESCC(=O)SCC(CSC(C)=O)C(=O)N[C@@H](CC(C(N)=O)C(=O)C(CSC(C)=O)CSC(C)=O)C(=O)O
InChIInChI=1S/C21H30N2O9S4/c1-10(24)33-6-14(7-34-11(2)25)18(28)16(19(22)29)5-17(21(31)32)23-20(30)15(8-35-12(3)26)9-36-13(4)27/h14-17H,5-9H2,1-4H3,(H2,22,29)(H,23,30)(H,31,32)/t16?,17-/m0/s1
InChIKeyDQCRUZADGIEIDV-DJNXLDHESA-N
MW582.74 g/mol
LogP0.97
Rot. Bonds16

About (2S)-7-acetylsulfanyl-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-6-(acetylsulfanylmethyl)-4-carbamoyl-5-oxoheptanoic acid

(2S)-7-acetylsulfanyl-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-6-(acetylsulfanylmethyl)-4-carbamoyl-5-oxoheptanoic acid (PubChem CID 88794926) has the molecular formula C21H30N2O9S4 and a molecular weight of 582.74 g/mol. Its IUPAC name is (2S)-7-acetylsulfanyl-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-6-(acetylsulfanylmethyl)-4-carbamoyl-5-oxoheptanoic acid.

Molecular Properties

Compound Name(2S)-7-acetylsulfanyl-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-6-(acetylsulfanylmethyl)-4-carbamoyl-5-oxoheptanoic acid
PubChem CID88794926
Molecular FormulaC21H30N2O9S4
Molecular Weight582.74 g/mol
Exact Mass582.08
IUPAC Name(2S)-7-acetylsulfanyl-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-6-(acetylsulfanylmethyl)-4-carbamoyl-5-oxoheptanoic acid
SMILESCC(=O)SCC(CSC(C)=O)C(=O)N[C@@H](CC(C(N)=O)C(=O)C(CSC(C)=O)CSC(C)=O)C(=O)O
InChIInChI=1S/C21H30N2O9S4/c1-10(24)33-6-14(7-34-11(2)25)18(28)16(19(22)29)5-17(21(31)32)23-20(30)15(8-35-12(3)26)9-36-13(4)27/h14-17H,5-9H2,1-4H3,(H2,22,29)(H,23,30)(H,31,32)/t16?,17-/m0/s1
InChIKeyDQCRUZADGIEIDV-DJNXLDHESA-N
XLogP0.97
TPSA194.84 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.74
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-5-amino-5-oxopentanoic acid
CID 54253759
(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-anilinopentanedioic acid
CID 18645306
(2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-6-aminohexanoic acid;2,2,2-trifluoroacetic acid
CID 22805334
3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoic acid;hydrochloride
CID 88629355
S-(2-acetamido-3-amino-3-oxopropyl) ethanethioate
CID 21122768
S-[2-(2-methylbutanoylamino)butyl] ethanethioate
CID 22091047
2-(acetylsulfanylmethyl)-4-methylpentanoic acid
CID 13017557
S-[3-[[(2R)-1-amino-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl] ethanethioate
CID 14390713
S-[(2R)-3-[[(2S)-1-amino-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl] ethanethioate
CID 14390711
2-[[2-(acetylsulfanylmethyl)-3-(2-methylphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 14770780
(2S)-2-[[(2S)-2-[[2-[[2-[[2-(acetylsulfanylmethyl)-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 22823069
2-[2-(aminomethyl)butanoylamino]-4-methylpentanoic acid
CID 65227373

Frequently Asked Questions

What is the IUPAC name of (2S)-7-acetylsulfanyl-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-6-(acetylsulfanylmethyl)-4-carbamoyl-5-oxoheptanoic acid?
The IUPAC name of (2S)-7-acetylsulfanyl-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-6-(acetylsulfanylmethyl)-4-carbamoyl-5-oxoheptanoic acid (CID 88794926) is (2S)-7-acetylsulfanyl-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-6-(acetylsulfanylmethyl)-4-carbamoyl-5-oxoheptanoic acid.
What is the SMILES notation for (2S)-7-acetylsulfanyl-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-6-(acetylsulfanylmethyl)-4-carbamoyl-5-oxoheptanoic acid?
The canonical SMILES for (2S)-7-acetylsulfanyl-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-6-(acetylsulfanylmethyl)-4-carbamoyl-5-oxoheptanoic acid is CC(=O)SCC(CSC(C)=O)C(=O)N[C@@H](CC(C(N)=O)C(=O)C(CSC(C)=O)CSC(C)=O)C(=O)O.
What is the InChIKey of (2S)-7-acetylsulfanyl-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-6-(acetylsulfanylmethyl)-4-carbamoyl-5-oxoheptanoic acid?
The InChIKey is DQCRUZADGIEIDV-DJNXLDHESA-N. The full InChI is InChI=1S/C21H30N2O9S4/c1-10(24)33-6-14(7-34-11(2)25)18(28)16(19(22)29)5-17(21(31)32)23-20(30)15(8-35-12(3)26)9-36-13(4)27/h14-17H,5-9H2,1-4H3,(H2,22,29)(H,23,30)(H,31,32)/t16?,17-/m0/s1.
What are the key properties of (2S)-7-acetylsulfanyl-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-6-(acetylsulfanylmethyl)-4-carbamoyl-5-oxoheptanoic acid?
(2S)-7-acetylsulfanyl-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-6-(acetylsulfanylmethyl)-4-carbamoyl-5-oxoheptanoic acid has a molecular weight of 582.74 g/mol, XLogP of 0.97, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-acetylsulfanyl-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-6-(acetylsulfanylmethyl)-4-carbamoyl-5-oxoheptanoic acid is sourced from PubChem (CID 88794926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).