[4,4-dimethyl-1-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]pentan-3-yl]carbamic acid

C19H21Br3N2O3S — CID 69021694

IUPAC[4,4-dimethyl-1-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]pentan-3-yl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C(Cc1ccccc1)NC(=O)c1sc(Br)c(Br)c1Br
InChIInChI=1S/C19H21Br3N2O3S/c1-19(2,3)15(24-18(26)27)11(9-10-7-5-4-6-8-10)23-17(25)14-12(20)13(21)16(22)28-14/h4-8,11,15,24H,9H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyDTFXCMGIDAAJCQ-UHFFFAOYSA-N
MW597.17 g/mol
LogP6.06
Rot. Bonds6

About [4,4-dimethyl-1-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]pentan-3-yl]carbamic acid

[4,4-dimethyl-1-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]pentan-3-yl]carbamic acid (PubChem CID 69021694) has the molecular formula C19H21Br3N2O3S and a molecular weight of 597.17 g/mol. Its IUPAC name is [4,4-dimethyl-1-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]pentan-3-yl]carbamic acid.

Molecular Properties

Compound Name[4,4-dimethyl-1-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]pentan-3-yl]carbamic acid
PubChem CID69021694
Molecular FormulaC19H21Br3N2O3S
Molecular Weight597.17 g/mol
Exact Mass593.88
IUPAC Name[4,4-dimethyl-1-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]pentan-3-yl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C(Cc1ccccc1)NC(=O)c1sc(Br)c(Br)c1Br
InChIInChI=1S/C19H21Br3N2O3S/c1-19(2,3)15(24-18(26)27)11(9-10-7-5-4-6-8-10)23-17(25)14-12(20)13(21)16(22)28-14/h4-8,11,15,24H,9H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyDTFXCMGIDAAJCQ-UHFFFAOYSA-N
XLogP6.06
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.17
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [4,4-dimethyl-1-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]pentan-3-yl]carbamic acid with MolForge

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Related Compounds

methyl (2S)-3-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]propanoate
CID 110192016
[4,4-dimethyl-2-[[5-(2-methylpyrazol-3-yl)pyridine-2-carbonyl]amino]-1-phenylpentan-3-yl]carbamic acid
CID 69089025
methyl (2S)-3,3-dimethyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]butanoate
CID 110191723
2-bromo-2-methyl-N-(1-phenylpropan-2-yl)propanamide
CID 115649433
[(2S,3R,5S)-5-amino-3-hydroxy-7,7-dimethyl-1,6-diphenyloctan-2-yl]carbamic acid
CID 67409054
[(2S,3S)-4-(3,3-dimethylbutylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 70144987
[(1S)-1-amino-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid
CID 69021650
N-[(1S)-1,2-diphenylethyl]-2,2-dimethylpropanamide
CID 41097241
[(2S)-1-(dimethylamino)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid
CID 167060741
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl-[2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-phenylpropyl]carbamic acid
CID 67066198
[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
CID 141047745

Frequently Asked Questions

What is the IUPAC name of [4,4-dimethyl-1-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]pentan-3-yl]carbamic acid?
The IUPAC name of [4,4-dimethyl-1-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]pentan-3-yl]carbamic acid (CID 69021694) is [4,4-dimethyl-1-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]pentan-3-yl]carbamic acid.
What is the SMILES notation for [4,4-dimethyl-1-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]pentan-3-yl]carbamic acid?
The canonical SMILES for [4,4-dimethyl-1-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]pentan-3-yl]carbamic acid is CC(C)(C)C(NC(=O)O)C(Cc1ccccc1)NC(=O)c1sc(Br)c(Br)c1Br.
What is the InChIKey of [4,4-dimethyl-1-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]pentan-3-yl]carbamic acid?
The InChIKey is DTFXCMGIDAAJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Br3N2O3S/c1-19(2,3)15(24-18(26)27)11(9-10-7-5-4-6-8-10)23-17(25)14-12(20)13(21)16(22)28-14/h4-8,11,15,24H,9H2,1-3H3,(H,23,25)(H,26,27).
What are the key properties of [4,4-dimethyl-1-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]pentan-3-yl]carbamic acid?
[4,4-dimethyl-1-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]pentan-3-yl]carbamic acid has a molecular weight of 597.17 g/mol, XLogP of 6.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-dimethyl-1-phenyl-2-[(3,4,5-tribromothiophene-2-carbonyl)amino]pentan-3-yl]carbamic acid is sourced from PubChem (CID 69021694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).