(6R,7R)-6-(2-amino-2-oxoethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid

C18H24Cl2N2O4 — CID 66976774

IUPAC(6R,7R)-6-(2-amino-2-oxoethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)C[C@@H](CC(N)=O)[C@H](c2ccc(Cl)c(Cl)c2)O1
InChIInChI=1S/C18H24Cl2N2O4/c1-18(2,3)14-9-22(17(24)25)8-11(7-15(21)23)16(26-14)10-4-5-12(19)13(20)6-10/h4-6,11,14,16H,7-9H2,1-3H3,(H2,21,23)(H,24,25)/t11-,14?,16+/m1/s1
InChIKeyGTHFPBAEMPZAJG-DMPVCAQSSA-N
MW403.31 g/mol
LogP3.95
Rot. Bonds3

About (6R,7R)-6-(2-amino-2-oxoethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid

(6R,7R)-6-(2-amino-2-oxoethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid (PubChem CID 66976774) has the molecular formula C18H24Cl2N2O4 and a molecular weight of 403.31 g/mol. Its IUPAC name is (6R,7R)-6-(2-amino-2-oxoethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-6-(2-amino-2-oxoethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid
PubChem CID66976774
Molecular FormulaC18H24Cl2N2O4
Molecular Weight403.31 g/mol
Exact Mass402.11
IUPAC Name(6R,7R)-6-(2-amino-2-oxoethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)C[C@@H](CC(N)=O)[C@H](c2ccc(Cl)c(Cl)c2)O1
InChIInChI=1S/C18H24Cl2N2O4/c1-18(2,3)14-9-22(17(24)25)8-11(7-15(21)23)16(26-14)10-4-5-12(19)13(20)6-10/h4-6,11,14,16H,7-9H2,1-3H3,(H2,21,23)(H,24,25)/t11-,14?,16+/m1/s1
InChIKeyGTHFPBAEMPZAJG-DMPVCAQSSA-N
XLogP3.95
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(6R,7R)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-(4-ethoxy-2,4-dioxobutyl)-1,4-oxazepane-4-carboxylic acid
CID 66976293
(6R,7S)-6-(benzylamino)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid
CID 66976244
(6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid
CID 87222385
(6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2-oxo-1-pyridinyl)methyl]-1,4-oxazepane-4-carboxylic acid
CID 66976192
(6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylic acid
CID 66975749
2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]-1,4-oxazepane-4-carboxylic acid
CID 66975645
2-tert-butyl-6-[(6-cyano-2-pyridinyl)oxy]-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid
CID 66975986
(6S,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[(2,4-dioxo-1H-pteridin-3-yl)methyl]-1,4-oxazepane-4-carboxylic acid
CID 66975778
2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[(4-methoxyphenyl)methylamino]methyl]-1,4-oxazepane-4-carboxylic acid
CID 66975181
(2R,6S,7S)-6-(acetamidomethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepane-4-carboxylic acid
CID 66975497
(6R,7R)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-6-[[(4-cyano-1,3-benzoxazol-2-yl)amino]methyl]-1,4-oxazepane-4-carboxylic acid
CID 66975356
(6R,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]methyl]-1,4-oxazepane-4-carboxylic acid
CID 66975789

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-6-(2-amino-2-oxoethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid?
The IUPAC name of (6R,7R)-6-(2-amino-2-oxoethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid (CID 66976774) is (6R,7R)-6-(2-amino-2-oxoethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid.
What is the SMILES notation for (6R,7R)-6-(2-amino-2-oxoethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid?
The canonical SMILES for (6R,7R)-6-(2-amino-2-oxoethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid is CC(C)(C)C1CN(C(=O)O)C[C@@H](CC(N)=O)[C@H](c2ccc(Cl)c(Cl)c2)O1.
What is the InChIKey of (6R,7R)-6-(2-amino-2-oxoethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid?
The InChIKey is GTHFPBAEMPZAJG-DMPVCAQSSA-N. The full InChI is InChI=1S/C18H24Cl2N2O4/c1-18(2,3)14-9-22(17(24)25)8-11(7-15(21)23)16(26-14)10-4-5-12(19)13(20)6-10/h4-6,11,14,16H,7-9H2,1-3H3,(H2,21,23)(H,24,25)/t11-,14?,16+/m1/s1.
What are the key properties of (6R,7R)-6-(2-amino-2-oxoethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid?
(6R,7R)-6-(2-amino-2-oxoethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid has a molecular weight of 403.31 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-6-(2-amino-2-oxoethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 66976774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).