5-[2-[(2R)-2-aminobut-3-enoyl]-1,3-dioxoinden-5-yl]sulfonyl-2-[(2R)-2-amino-4-methylpentanoyl]indene-1,3-dione

C28H26N2O8S — CID 177259718

IUPAC5-[2-[(2R)-2-aminobut-3-enoyl]-1,3-dioxoinden-5-yl]sulfonyl-2-[(2R)-2-amino-4-methylpentanoyl]indene-1,3-dione
SMILESC=C[C@@H](N)C(=O)C1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)C(C(=O)[C@H](N)CC(C)C)C4=O)cc2C1=O
InChIInChI=1S/C28H26N2O8S/c1-4-19(29)27(35)21-23(31)15-7-5-13(10-17(15)25(21)33)39(37,38)14-6-8-16-18(11-14)26(34)22(24(16)32)28(36)20(30)9-12(2)3/h4-8,10-12,19-22H,1,9,29-30H2,2-3H3/t19-,20-,21?,22?/m1/s1
InChIKeyXTSLQBNFHDKJOZ-JTVPBKEVSA-N
MW550.59 g/mol
LogP1.53
Rot. Bonds9

About 5-[2-[(2R)-2-aminobut-3-enoyl]-1,3-dioxoinden-5-yl]sulfonyl-2-[(2R)-2-amino-4-methylpentanoyl]indene-1,3-dione

5-[2-[(2R)-2-aminobut-3-enoyl]-1,3-dioxoinden-5-yl]sulfonyl-2-[(2R)-2-amino-4-methylpentanoyl]indene-1,3-dione (PubChem CID 177259718) has the molecular formula C28H26N2O8S and a molecular weight of 550.59 g/mol. Its IUPAC name is 5-[2-[(2R)-2-aminobut-3-enoyl]-1,3-dioxoinden-5-yl]sulfonyl-2-[(2R)-2-amino-4-methylpentanoyl]indene-1,3-dione.

Molecular Properties

Compound Name5-[2-[(2R)-2-aminobut-3-enoyl]-1,3-dioxoinden-5-yl]sulfonyl-2-[(2R)-2-amino-4-methylpentanoyl]indene-1,3-dione
PubChem CID177259718
Molecular FormulaC28H26N2O8S
Molecular Weight550.59 g/mol
Exact Mass550.14
IUPAC Name5-[2-[(2R)-2-aminobut-3-enoyl]-1,3-dioxoinden-5-yl]sulfonyl-2-[(2R)-2-amino-4-methylpentanoyl]indene-1,3-dione
SMILESC=C[C@@H](N)C(=O)C1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)C(C(=O)[C@H](N)CC(C)C)C4=O)cc2C1=O
InChIInChI=1S/C28H26N2O8S/c1-4-19(29)27(35)21-23(31)15-7-5-13(10-17(15)25(21)33)39(37,38)14-6-8-16-18(11-14)26(34)22(24(16)32)28(36)20(30)9-12(2)3/h4-8,10-12,19-22H,1,9,29-30H2,2-3H3/t19-,20-,21?,22?/m1/s1
InChIKeyXTSLQBNFHDKJOZ-JTVPBKEVSA-N
XLogP1.53
TPSA188.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.59
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-2-aminobut-3-enoyl]-1,3-dioxoinden-5-yl]sulfonyl-2-[(2R)-2-amino-4-methylpentanoyl]indene-1,3-dione?
The IUPAC name of 5-[2-[(2R)-2-aminobut-3-enoyl]-1,3-dioxoinden-5-yl]sulfonyl-2-[(2R)-2-amino-4-methylpentanoyl]indene-1,3-dione (CID 177259718) is 5-[2-[(2R)-2-aminobut-3-enoyl]-1,3-dioxoinden-5-yl]sulfonyl-2-[(2R)-2-amino-4-methylpentanoyl]indene-1,3-dione.
What is the SMILES notation for 5-[2-[(2R)-2-aminobut-3-enoyl]-1,3-dioxoinden-5-yl]sulfonyl-2-[(2R)-2-amino-4-methylpentanoyl]indene-1,3-dione?
The canonical SMILES for 5-[2-[(2R)-2-aminobut-3-enoyl]-1,3-dioxoinden-5-yl]sulfonyl-2-[(2R)-2-amino-4-methylpentanoyl]indene-1,3-dione is C=C[C@@H](N)C(=O)C1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)C(C(=O)[C@H](N)CC(C)C)C4=O)cc2C1=O.
What is the InChIKey of 5-[2-[(2R)-2-aminobut-3-enoyl]-1,3-dioxoinden-5-yl]sulfonyl-2-[(2R)-2-amino-4-methylpentanoyl]indene-1,3-dione?
The InChIKey is XTSLQBNFHDKJOZ-JTVPBKEVSA-N. The full InChI is InChI=1S/C28H26N2O8S/c1-4-19(29)27(35)21-23(31)15-7-5-13(10-17(15)25(21)33)39(37,38)14-6-8-16-18(11-14)26(34)22(24(16)32)28(36)20(30)9-12(2)3/h4-8,10-12,19-22H,1,9,29-30H2,2-3H3/t19-,20-,21?,22?/m1/s1.
What are the key properties of 5-[2-[(2R)-2-aminobut-3-enoyl]-1,3-dioxoinden-5-yl]sulfonyl-2-[(2R)-2-amino-4-methylpentanoyl]indene-1,3-dione?
5-[2-[(2R)-2-aminobut-3-enoyl]-1,3-dioxoinden-5-yl]sulfonyl-2-[(2R)-2-amino-4-methylpentanoyl]indene-1,3-dione has a molecular weight of 550.59 g/mol, XLogP of 1.53, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2R)-2-aminobut-3-enoyl]-1,3-dioxoinden-5-yl]sulfonyl-2-[(2R)-2-amino-4-methylpentanoyl]indene-1,3-dione is sourced from PubChem (CID 177259718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).