(6R,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]methyl]-1,4-oxazepane-4-carboxylic acid

C22H31Cl2N3O6 — CID 66975789

IUPAC(6R,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]methyl]-1,4-oxazepane-4-carboxylic acid
SMILESCOC(=O)CN(C)C(=O)NC[C@H]1OC(C(C)(C)C)CN(C(=O)O)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H31Cl2N3O6/c1-22(2,3)18-11-27(21(30)31)10-14(13-6-7-15(23)16(24)8-13)17(33-18)9-25-20(29)26(4)12-19(28)32-5/h6-8,14,17-18H,9-12H2,1-5H3,(H,25,29)(H,30,31)/t14-,17+,18?/m0/s1
InChIKeyPLYQVXLJCVABBC-ZGRMHCKUSA-N
MW504.41 g/mol
LogP3.68
Rot. Bonds5

About (6R,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]methyl]-1,4-oxazepane-4-carboxylic acid

(6R,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]methyl]-1,4-oxazepane-4-carboxylic acid (PubChem CID 66975789) has the molecular formula C22H31Cl2N3O6 and a molecular weight of 504.41 g/mol. Its IUPAC name is (6R,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]methyl]-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

Compound Name(6R,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]methyl]-1,4-oxazepane-4-carboxylic acid
PubChem CID66975789
Molecular FormulaC22H31Cl2N3O6
Molecular Weight504.41 g/mol
Exact Mass503.16
IUPAC Name(6R,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]methyl]-1,4-oxazepane-4-carboxylic acid
SMILESCOC(=O)CN(C)C(=O)NC[C@H]1OC(C(C)(C)C)CN(C(=O)O)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H31Cl2N3O6/c1-22(2,3)18-11-27(21(30)31)10-14(13-6-7-15(23)16(24)8-13)17(33-18)9-25-20(29)26(4)12-19(28)32-5/h6-8,14,17-18H,9-12H2,1-5H3,(H,25,29)(H,30,31)/t14-,17+,18?/m0/s1
InChIKeyPLYQVXLJCVABBC-ZGRMHCKUSA-N
XLogP3.68
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6R,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]methyl]-1,4-oxazepane-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

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-(3,4-dichlorophenyl)-7-[[(4-methoxyphenyl)methylamino]methyl]-1,4-oxazepane-4-carboxylic acid
CID 66975181
(6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylic acid
CID 87222385
(6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylic acid
CID 66975749
(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)-6-(2-amino-2-oxoethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid
CID 66976774
(2R,6S,7S)-6-(acetamidomethyl)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-hydroxy-1,4-oxazepane-4-carboxylic acid
CID 66975497
tert-butyl (6R,7R)-6-(3,4-dichlorophenyl)-7-[[(2-methoxyacetyl)amino]methyl]-1,4-oxazepane-4-carboxylate
CID 66976684
2-tert-butyl-6-[(6-cyano-2-pyridinyl)oxy]-7-(3,4-dichlorophenyl)-1,4-oxazepane-4-carboxylic acid
CID 66975986
methyl 3-[[(1S,2R)-2-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]propanoate
CID 95245166
tert-butyl 6-(3,4-dichlorophenyl)-7-(methylsulfonyloxymethyl)-1,4-oxazepane-4-carboxylate
CID 86663875

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]methyl]-1,4-oxazepane-4-carboxylic acid?
The IUPAC name of (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) is (6R,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]methyl]-1,4-oxazepane-4-carboxylic acid.
What is the SMILES notation for (6R,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]methyl]-1,4-oxazepane-4-carboxylic acid?
The canonical SMILES for (6R,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]methyl]-1,4-oxazepane-4-carboxylic acid is COC(=O)CN(C)C(=O)NC[C@H]1OC(C(C)(C)C)CN(C(=O)O)C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (6R,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]methyl]-1,4-oxazepane-4-carboxylic acid?
The InChIKey is PLYQVXLJCVABBC-ZGRMHCKUSA-N. The full InChI is InChI=1S/C22H31Cl2N3O6/c1-22(2,3)18-11-27(21(30)31)10-14(13-6-7-15(23)16(24)8-13)17(33-18)9-25-20(29)26(4)12-19(28)32-5/h6-8,14,17-18H,9-12H2,1-5H3,(H,25,29)(H,30,31)/t14-,17+,18?/m0/s1.
What are the key properties of (6R,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]methyl]-1,4-oxazepane-4-carboxylic acid?
(6R,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]methyl]-1,4-oxazepane-4-carboxylic acid has a molecular weight of 504.41 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[[[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]methyl]-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 66975789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).