[2-[(4-bromothiophene-2-carbonyl)-(4-bromothiophene-2-carbonyl)oxyamino]-3-phenylpropyl]-tert-butylcarbamic acid

C24H24Br2N2O5S2 — CID 86633557

IUPAC[2-[(4-bromothiophene-2-carbonyl)-(4-bromothiophene-2-carbonyl)oxyamino]-3-phenylpropyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(CC(Cc1ccccc1)N(OC(=O)c1cc(Br)cs1)C(=O)c1cc(Br)cs1)C(=O)O
InChIInChI=1S/C24H24Br2N2O5S2/c1-24(2,3)27(23(31)32)12-18(9-15-7-5-4-6-8-15)28(21(29)19-10-16(25)13-34-19)33-22(30)20-11-17(26)14-35-20/h4-8,10-11,13-14,18H,9,12H2,1-3H3,(H,31,32)
InChIKeyJIQKWESIHGCJDB-UHFFFAOYSA-N
MW644.41 g/mol
LogP6.94
Rot. Bonds7

About [2-[(4-bromothiophene-2-carbonyl)-(4-bromothiophene-2-carbonyl)oxyamino]-3-phenylpropyl]-tert-butylcarbamic acid

[2-[(4-bromothiophene-2-carbonyl)-(4-bromothiophene-2-carbonyl)oxyamino]-3-phenylpropyl]-tert-butylcarbamic acid (PubChem CID 86633557) has the molecular formula C24H24Br2N2O5S2 and a molecular weight of 644.41 g/mol. Its IUPAC name is [2-[(4-bromothiophene-2-carbonyl)-(4-bromothiophene-2-carbonyl)oxyamino]-3-phenylpropyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[2-[(4-bromothiophene-2-carbonyl)-(4-bromothiophene-2-carbonyl)oxyamino]-3-phenylpropyl]-tert-butylcarbamic acid
PubChem CID86633557
Molecular FormulaC24H24Br2N2O5S2
Molecular Weight644.41 g/mol
Exact Mass641.95
IUPAC Name[2-[(4-bromothiophene-2-carbonyl)-(4-bromothiophene-2-carbonyl)oxyamino]-3-phenylpropyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(CC(Cc1ccccc1)N(OC(=O)c1cc(Br)cs1)C(=O)c1cc(Br)cs1)C(=O)O
InChIInChI=1S/C24H24Br2N2O5S2/c1-24(2,3)27(23(31)32)12-18(9-15-7-5-4-6-8-15)28(21(29)19-10-16(25)13-34-19)33-22(30)20-11-17(26)14-35-20/h4-8,10-11,13-14,18H,9,12H2,1-3H3,(H,31,32)
InChIKeyJIQKWESIHGCJDB-UHFFFAOYSA-N
XLogP6.94
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.41
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[2-[hydroxy-[4-(2-methylpyrazol-3-yl)thiophene-2-carbonyl]amino]-3-phenylpropyl]carbamic acid
CID 86633559
tert-butyl-[2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-phenylpropyl]carbamic acid
CID 67066198
[(2S)-2-[(4-bromo-5-chlorothiophene-2-carbonyl)amino]-3-phenylpropyl]-tert-butylcarbamic acid
CID 67066250
(3-bromophenyl)methyl-tert-butylcarbamic acid
CID 66590853
N-(2-aminoethyl)-4-bromo-N-(2-phenylethyl)thiophene-2-carboxamide
CID 120886632
tert-butyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid
CID 68898508
N-benzyl-5-bromo-N-tert-butyl-2-chlorobenzamide
CID 2954043
N-benzyl-2-bromo-N-tert-butylbenzamide
CID 4539378
3-amino-1-(4-bromothiophen-2-yl)-4-phenylbutan-2-one
CID 116552547
tert-butyl-[3-phenyl-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carbonyl]amino]propyl]carbamic acid
CID 67066191
tert-butyl-[(2R)-1-phenylpropan-2-yl]carbamic acid
CID 66990689
ethyl (2R)-2-[methyl(thiophene-2-carbonyl)amino]-3-phenylpropanoate
CID 95330103

Frequently Asked Questions

What is the IUPAC name of [2-[(4-bromothiophene-2-carbonyl)-(4-bromothiophene-2-carbonyl)oxyamino]-3-phenylpropyl]-tert-butylcarbamic acid?
The IUPAC name of [2-[(4-bromothiophene-2-carbonyl)-(4-bromothiophene-2-carbonyl)oxyamino]-3-phenylpropyl]-tert-butylcarbamic acid (CID 86633557) is [2-[(4-bromothiophene-2-carbonyl)-(4-bromothiophene-2-carbonyl)oxyamino]-3-phenylpropyl]-tert-butylcarbamic acid.
What is the SMILES notation for [2-[(4-bromothiophene-2-carbonyl)-(4-bromothiophene-2-carbonyl)oxyamino]-3-phenylpropyl]-tert-butylcarbamic acid?
The canonical SMILES for [2-[(4-bromothiophene-2-carbonyl)-(4-bromothiophene-2-carbonyl)oxyamino]-3-phenylpropyl]-tert-butylcarbamic acid is CC(C)(C)N(CC(Cc1ccccc1)N(OC(=O)c1cc(Br)cs1)C(=O)c1cc(Br)cs1)C(=O)O.
What is the InChIKey of [2-[(4-bromothiophene-2-carbonyl)-(4-bromothiophene-2-carbonyl)oxyamino]-3-phenylpropyl]-tert-butylcarbamic acid?
The InChIKey is JIQKWESIHGCJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Br2N2O5S2/c1-24(2,3)27(23(31)32)12-18(9-15-7-5-4-6-8-15)28(21(29)19-10-16(25)13-34-19)33-22(30)20-11-17(26)14-35-20/h4-8,10-11,13-14,18H,9,12H2,1-3H3,(H,31,32).
What are the key properties of [2-[(4-bromothiophene-2-carbonyl)-(4-bromothiophene-2-carbonyl)oxyamino]-3-phenylpropyl]-tert-butylcarbamic acid?
[2-[(4-bromothiophene-2-carbonyl)-(4-bromothiophene-2-carbonyl)oxyamino]-3-phenylpropyl]-tert-butylcarbamic acid has a molecular weight of 644.41 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-bromothiophene-2-carbonyl)-(4-bromothiophene-2-carbonyl)oxyamino]-3-phenylpropyl]-tert-butylcarbamic acid is sourced from PubChem (CID 86633557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).