(2S)-2-[5-[2-[(2S)-1-chloro-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindol-5-yl]sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylpentanoyl chloride

C28H26Cl2N2O8S — CID 101335544

IUPAC(2S)-2-[5-[2-[(2S)-1-chloro-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindol-5-yl]sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylpentanoyl chloride
SMILESCC(C)C[C@@H](C(=O)Cl)N1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)N([C@@H](CC(C)C)C(=O)Cl)C4=O)cc2C1=O
InChIInChI=1S/C28H26Cl2N2O8S/c1-13(2)9-21(23(29)33)31-25(35)17-7-5-15(11-19(17)27(31)37)41(39,40)16-6-8-18-20(12-16)28(38)32(26(18)36)22(24(30)34)10-14(3)4/h5-8,11-14,21-22H,9-10H2,1-4H3/t21-,22-/m0/s1
InChIKeyBLSZQXMTHQYNGQ-VXKWHMMOSA-N
MW621.50 g/mol
LogP4.07
Rot. Bonds10

About (2S)-2-[5-[2-[(2S)-1-chloro-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindol-5-yl]sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylpentanoyl chloride

(2S)-2-[5-[2-[(2S)-1-chloro-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindol-5-yl]sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylpentanoyl chloride (PubChem CID 101335544) has the molecular formula C28H26Cl2N2O8S and a molecular weight of 621.50 g/mol. Its IUPAC name is (2S)-2-[5-[2-[(2S)-1-chloro-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindol-5-yl]sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylpentanoyl chloride.

Molecular Properties

Compound Name(2S)-2-[5-[2-[(2S)-1-chloro-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindol-5-yl]sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylpentanoyl chloride
PubChem CID101335544
Molecular FormulaC28H26Cl2N2O8S
Molecular Weight621.50 g/mol
Exact Mass620.08
IUPAC Name(2S)-2-[5-[2-[(2S)-1-chloro-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindol-5-yl]sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylpentanoyl chloride
SMILESCC(C)C[C@@H](C(=O)Cl)N1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)N([C@@H](CC(C)C)C(=O)Cl)C4=O)cc2C1=O
InChIInChI=1S/C28H26Cl2N2O8S/c1-13(2)9-21(23(29)33)31-25(35)17-7-5-15(11-19(17)27(31)37)41(39,40)16-6-8-18-20(12-16)28(38)32(26(18)36)22(24(30)34)10-14(3)4/h5-8,11-14,21-22H,9-10H2,1-4H3/t21-,22-/m0/s1
InChIKeyBLSZQXMTHQYNGQ-VXKWHMMOSA-N
XLogP4.07
TPSA143.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.50
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[2-[(2S)-1-chloro-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindol-5-yl]sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylpentanoyl chloride?
The IUPAC name of (2S)-2-[5-[2-[(2S)-1-chloro-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindol-5-yl]sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylpentanoyl chloride (CID 101335544) is (2S)-2-[5-[2-[(2S)-1-chloro-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindol-5-yl]sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylpentanoyl chloride.
What is the SMILES notation for (2S)-2-[5-[2-[(2S)-1-chloro-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindol-5-yl]sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylpentanoyl chloride?
The canonical SMILES for (2S)-2-[5-[2-[(2S)-1-chloro-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindol-5-yl]sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylpentanoyl chloride is CC(C)C[C@@H](C(=O)Cl)N1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)N([C@@H](CC(C)C)C(=O)Cl)C4=O)cc2C1=O.
What is the InChIKey of (2S)-2-[5-[2-[(2S)-1-chloro-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindol-5-yl]sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylpentanoyl chloride?
The InChIKey is BLSZQXMTHQYNGQ-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H26Cl2N2O8S/c1-13(2)9-21(23(29)33)31-25(35)17-7-5-15(11-19(17)27(31)37)41(39,40)16-6-8-18-20(12-16)28(38)32(26(18)36)22(24(30)34)10-14(3)4/h5-8,11-14,21-22H,9-10H2,1-4H3/t21-,22-/m0/s1.
What are the key properties of (2S)-2-[5-[2-[(2S)-1-chloro-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindol-5-yl]sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylpentanoyl chloride?
(2S)-2-[5-[2-[(2S)-1-chloro-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindol-5-yl]sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylpentanoyl chloride has a molecular weight of 621.50 g/mol, XLogP of 4.07, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[2-[(2S)-1-chloro-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindol-5-yl]sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylpentanoyl chloride is sourced from PubChem (CID 101335544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).