N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-4-bromo-1-methylpyrrole-2-carboxamide

C12H18BrN3O2 — CID 136580526

IUPACN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-4-bromo-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Br)cc1C(=O)N[C@H](C(N)=O)C(C)(C)C
InChIInChI=1S/C12H18BrN3O2/c1-12(2,3)9(10(14)17)15-11(18)8-5-7(13)6-16(8)4/h5-6,9H,1-4H3,(H2,14,17)(H,15,18)/t9-/m1/s1
InChIKeyVYPFLTOXJCFUFJ-SECBINFHSA-N
MW316.20 g/mol
LogP1.42
Rot. Bonds3

About N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-4-bromo-1-methylpyrrole-2-carboxamide

N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-4-bromo-1-methylpyrrole-2-carboxamide (PubChem CID 136580526) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-4-bromo-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-4-bromo-1-methylpyrrole-2-carboxamide
PubChem CID136580526
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC NameN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-4-bromo-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Br)cc1C(=O)N[C@H](C(N)=O)C(C)(C)C
InChIInChI=1S/C12H18BrN3O2/c1-12(2,3)9(10(14)17)15-11(18)8-5-7(13)6-16(8)4/h5-6,9H,1-4H3,(H2,14,17)(H,15,18)/t9-/m1/s1
InChIKeyVYPFLTOXJCFUFJ-SECBINFHSA-N
XLogP1.42
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(3,3-dimethylbutan-2-yl)-1-methylpyrrole-2-carboxamide
CID 115622756
N-(4-amino-4-oxobutan-2-yl)-4-bromo-1-methylpyrrole-2-carboxamide
CID 115666649
4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylpyrrole-2-carboxamide
CID 79250303
(2R)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 30063046
(2S)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 30063050
4-bromo-1-methyl-N-(2-methylpentan-3-yl)pyrrole-2-carboxamide
CID 61470818
4-bromo-N-[1-[4-(carbamoylamino)phenyl]ethyl]-1-methylpyrrole-2-carboxamide
CID 87011236
N-(1-amino-2-methylpropan-2-yl)-4-bromo-1-methylpyrrole-2-carboxamide
CID 63193827
4-bromo-1-methyl-N-(4-methylpentan-2-yl)pyrrole-2-carboxamide
CID 43641586
methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoate
CID 43409034
2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid
CID 43208807
4-bromo-N-(2-hydroxy-2-methylpropyl)-1-methylpyrrole-2-carboxamide
CID 65111825

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-4-bromo-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-4-bromo-1-methylpyrrole-2-carboxamide (CID 136580526) is N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-4-bromo-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-4-bromo-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-4-bromo-1-methylpyrrole-2-carboxamide is Cn1cc(Br)cc1C(=O)N[C@H](C(N)=O)C(C)(C)C.
What is the InChIKey of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-4-bromo-1-methylpyrrole-2-carboxamide?
The InChIKey is VYPFLTOXJCFUFJ-SECBINFHSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-12(2,3)9(10(14)17)15-11(18)8-5-7(13)6-16(8)4/h5-6,9H,1-4H3,(H2,14,17)(H,15,18)/t9-/m1/s1.
What are the key properties of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-4-bromo-1-methylpyrrole-2-carboxamide?
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-4-bromo-1-methylpyrrole-2-carboxamide has a molecular weight of 316.20 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-4-bromo-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 136580526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).