methyl N-[(2S)-1-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C13H20N4O4 — CID 56803723

IUPACmethyl N-[(2S)-1-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cc(C(N)=O)n(C)c1)C(C)C
InChIInChI=1S/C13H20N4O4/c1-7(2)10(16-13(20)21-4)12(19)15-8-5-9(11(14)18)17(3)6-8/h5-7,10H,1-4H3,(H2,14,18)(H,15,19)(H,16,20)/t10-/m0/s1
InChIKeyHDLMDEVQAUVFCN-JTQLQIEISA-N
MW296.33 g/mol
LogP0.44
Rot. Bonds5

About methyl N-[(2S)-1-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 56803723) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID56803723
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Namemethyl N-[(2S)-1-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cc(C(N)=O)n(C)c1)C(C)C
InChIInChI=1S/C13H20N4O4/c1-7(2)10(16-13(20)21-4)12(19)15-8-5-9(11(14)18)17(3)6-8/h5-7,10H,1-4H3,(H2,14,18)(H,15,19)(H,16,20)/t10-/m0/s1
InChIKeyHDLMDEVQAUVFCN-JTQLQIEISA-N
XLogP0.44
TPSA115.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 56803723) is methyl N-[(2S)-1-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1cc(C(N)=O)n(C)c1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is HDLMDEVQAUVFCN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N4O4/c1-7(2)10(16-13(20)21-4)12(19)15-8-5-9(11(14)18)17(3)6-8/h5-7,10H,1-4H3,(H2,14,18)(H,15,19)(H,16,20)/t10-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 296.33 g/mol, XLogP of 0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 56803723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).