S-benzyl 2-[[1-[(2,3-dioxopiperidin-4-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethanethioate

C19H23N3O5S — CID 138730780

IUPACS-benzyl 2-[[1-[(2,3-dioxopiperidin-4-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethanethioate
SMILESCC(C)C(NC(=O)C(=O)SCc1ccccc1)C(=O)NC1CCNC(=O)C1=O
InChIInChI=1S/C19H23N3O5S/c1-11(2)14(16(24)21-13-8-9-20-17(25)15(13)23)22-18(26)19(27)28-10-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3,(H,20,25)(H,21,24)(H,22,26)
InChIKeyDLCXOGRGBOPHOX-UHFFFAOYSA-N
MW405.48 g/mol
LogP0.16
Rot. Bonds6

About S-benzyl 2-[[1-[(2,3-dioxopiperidin-4-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethanethioate

S-benzyl 2-[[1-[(2,3-dioxopiperidin-4-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethanethioate (PubChem CID 138730780) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is S-benzyl 2-[[1-[(2,3-dioxopiperidin-4-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethanethioate.

Molecular Properties

Compound NameS-benzyl 2-[[1-[(2,3-dioxopiperidin-4-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethanethioate
PubChem CID138730780
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC NameS-benzyl 2-[[1-[(2,3-dioxopiperidin-4-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethanethioate
SMILESCC(C)C(NC(=O)C(=O)SCc1ccccc1)C(=O)NC1CCNC(=O)C1=O
InChIInChI=1S/C19H23N3O5S/c1-11(2)14(16(24)21-13-8-9-20-17(25)15(13)23)22-18(26)19(27)28-10-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3,(H,20,25)(H,21,24)(H,22,26)
InChIKeyDLCXOGRGBOPHOX-UHFFFAOYSA-N
XLogP0.16
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Substance P (6-11)
CID 122140
Ac-Cys(1)-Ala-Phe-Ile-Met-(1)
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CID 44392554
(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-15-benzyl-12-[(2S)-butan-2-yl]-N-butyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide
CID 118720273
Ac(1)-Phe-Ile-Gln-Asn-Met(1)-N(Bu)Gly-Leu-Gly-NH2
CID 118720274
Ac(1)-Phe-Ile-Gln-Asn-Met(1)-N(pentyl)Gly-Leu-Gly-NH2
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Ac(1)-Phe-Ile-Gln-Asn-Met(1)-N(EtPh)Gly-Leu-Gly-NH2
CID 118720287
Ac-D-Cys(1)-D-Ala-D-Phe-D-aIle-D-Met-(1)
CID 155517105
Ac-D-Cys(1)-D-Ala-D-Leu-D-Leu-D-Phe-(1)
CID 155562027
Ac-aIle-D-Asn-D-Cys(1)-D-Ala-D-Leu-D-Leu-D-Phe-(1)
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CID 9797912
(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-N-[(2S)-4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-3-methylbutanamide
CID 44405393

Frequently Asked Questions

What is the IUPAC name of S-benzyl 2-[[1-[(2,3-dioxopiperidin-4-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethanethioate?
The IUPAC name of S-benzyl 2-[[1-[(2,3-dioxopiperidin-4-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethanethioate (CID 138730780) is S-benzyl 2-[[1-[(2,3-dioxopiperidin-4-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethanethioate.
What is the SMILES notation for S-benzyl 2-[[1-[(2,3-dioxopiperidin-4-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethanethioate?
The canonical SMILES for S-benzyl 2-[[1-[(2,3-dioxopiperidin-4-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethanethioate is CC(C)C(NC(=O)C(=O)SCc1ccccc1)C(=O)NC1CCNC(=O)C1=O.
What is the InChIKey of S-benzyl 2-[[1-[(2,3-dioxopiperidin-4-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethanethioate?
The InChIKey is DLCXOGRGBOPHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-11(2)14(16(24)21-13-8-9-20-17(25)15(13)23)22-18(26)19(27)28-10-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3,(H,20,25)(H,21,24)(H,22,26).
What are the key properties of S-benzyl 2-[[1-[(2,3-dioxopiperidin-4-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethanethioate?
S-benzyl 2-[[1-[(2,3-dioxopiperidin-4-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethanethioate has a molecular weight of 405.48 g/mol, XLogP of 0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl 2-[[1-[(2,3-dioxopiperidin-4-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethanethioate is sourced from PubChem (CID 138730780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).