(2R)-2-(5-bromothiophen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid

C16H23BrN2O4S — CID 26966803

IUPAC(2R)-2-(5-bromothiophen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCCN([C@H](C(=O)O)c2ccc(Br)s2)CC1
InChIInChI=1S/C16H23BrN2O4S/c1-16(2,3)23-15(22)19-8-4-7-18(9-10-19)13(14(20)21)11-5-6-12(17)24-11/h5-6,13H,4,7-10H2,1-3H3,(H,20,21)/t13-/m0/s1
InChIKeyHFEBOIDJFKSHSJ-ZDUSSCGKSA-N
MW419.34 g/mol
LogP3.58
Rot. Bonds3

About (2R)-2-(5-bromothiophen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid

(2R)-2-(5-bromothiophen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 26966803) has the molecular formula C16H23BrN2O4S and a molecular weight of 419.34 g/mol. Its IUPAC name is (2R)-2-(5-bromothiophen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(5-bromothiophen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID26966803
Molecular FormulaC16H23BrN2O4S
Molecular Weight419.34 g/mol
Exact Mass418.06
IUPAC Name(2R)-2-(5-bromothiophen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCCN([C@H](C(=O)O)c2ccc(Br)s2)CC1
InChIInChI=1S/C16H23BrN2O4S/c1-16(2,3)23-15(22)19-8-4-7-18(9-10-19)13(14(20)21)11-5-6-12(17)24-11/h5-6,13H,4,7-10H2,1-3H3,(H,20,21)/t13-/m0/s1
InChIKeyHFEBOIDJFKSHSJ-ZDUSSCGKSA-N
XLogP3.58
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-(5-bromothiophen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid with MolForge

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Related Compounds

tert-butyl 3-[[1-(5-bromothiophen-2-yl)ethylamino]methyl]piperidine-1-carboxylate
CID 107246560
(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 7009980
tert-butyl 4-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)piperazine-1-carboxylate
CID 60587742
2-(2-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 2762218
(2R)-2-(4-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 7146121
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-naphthalen-2-ylacetic acid
CID 2762256
tert-butyl 3-[1-(5-bromothiophen-2-yl)ethylamino]-2-methylpiperidine-1-carboxylate
CID 107256789
2-(6-bromo-1H-indol-3-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 42650667
(2R)-2-(2-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 7146111
2-(6-methoxynaphthalen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 70916227
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl 4-but-3-yn-2-yl-1,4-diazepane-1-carboxylate
CID 155973668

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-bromothiophen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of (2R)-2-(5-bromothiophen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid (CID 26966803) is (2R)-2-(5-bromothiophen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-(5-bromothiophen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for (2R)-2-(5-bromothiophen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid is CC(C)(C)OC(=O)N1CCCN([C@H](C(=O)O)c2ccc(Br)s2)CC1.
What is the InChIKey of (2R)-2-(5-bromothiophen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is HFEBOIDJFKSHSJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23BrN2O4S/c1-16(2,3)23-15(22)19-8-4-7-18(9-10-19)13(14(20)21)11-5-6-12(17)24-11/h5-6,13H,4,7-10H2,1-3H3,(H,20,21)/t13-/m0/s1.
What are the key properties of (2R)-2-(5-bromothiophen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid?
(2R)-2-(5-bromothiophen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 419.34 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-bromothiophen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 26966803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).