methyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate

C13H18Br2N2O5S2 — CID 3708541

IUPACmethyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CNS(=O)(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H18Br2N2O5S2/c1-7(2)4-9(13(19)22-3)17-10(18)6-16-24(20,21)11-5-8(14)12(15)23-11/h5,7,9,16H,4,6H2,1-3H3,(H,17,18)
InChIKeyOHMLROZXBRZEKV-UHFFFAOYSA-N
MW506.24 g/mol
LogP2.26
Rot. Bonds8

About methyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate

methyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate (PubChem CID 3708541) has the molecular formula C13H18Br2N2O5S2 and a molecular weight of 506.24 g/mol. Its IUPAC name is methyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate
PubChem CID3708541
Molecular FormulaC13H18Br2N2O5S2
Molecular Weight506.24 g/mol
Exact Mass503.90
IUPAC Namemethyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CNS(=O)(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H18Br2N2O5S2/c1-7(2)4-9(13(19)22-3)17-10(18)6-16-24(20,21)11-5-8(14)12(15)23-11/h5,7,9,16H,4,6H2,1-3H3,(H,17,18)
InChIKeyOHMLROZXBRZEKV-UHFFFAOYSA-N
XLogP2.26
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.24
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate (CID 3708541) is methyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)CNS(=O)(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of methyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate?
The InChIKey is OHMLROZXBRZEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2N2O5S2/c1-7(2)4-9(13(19)22-3)17-10(18)6-16-24(20,21)11-5-8(14)12(15)23-11/h5,7,9,16H,4,6H2,1-3H3,(H,17,18).
What are the key properties of methyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate?
methyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate has a molecular weight of 506.24 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 3708541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).